GNPS Library Spectrum CCMSLIB00005464841

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Latest Library Spectrum Information
Spectrum IDCCMSLIB00005464841
Compound Name"(R)-4-((3S,5S,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid"
PIDorrestein
Data CollectorEmily Gentry
Pubmed
CAS Number
Original Submittermpanitchpakdi
Most Recent Revisormpanitchpakdi
Library QualityGold Spectrum
SmilesC[C@@H]([C@H]1CC[C@]2([H])[C@]1(C)[C@@H](O)C[C@@]3([H])[C@@]2([H])CC[C@]4([H])[C@]3(C)CC[C@H](O)C4)CCC(O)=O
InChI"InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16+,17+,18-,19+,20+,21+,23+,24-/m1/s1"
Structure
NPAtlas/MIBiG
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Metabolomics Spectrum Resolvermzspec:GNPS:BILELIB19:accession:CCMSLIB00005464841
Precursor M/Z785.593
Exact Mass392.293
Charge1
Adduct2M+H
Ion SourceESI
InstrumentqTof
Ion ModePositive
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Library MembershipBILELIB19
SPLASH Keynull-null-null-null
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Spectrum Annotations and Comments
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CommentCompound NamePIAdductData_CollectorPrecursor_MZuser_idPubmed IDTime
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1Comment"(R)-4-((3S,5S,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid"Dorrestein2M+HEmily Gentry785.593mpanitchpakdi2019-11-14 14:45:43.0

Spectrum ID Ratings