GNPS Library Spectrum CCMSLIB00005465095

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Latest Library Spectrum Information
Spectrum IDCCMSLIB00005465095
Compound Name"(4R)-4-((3R,5S,6R,7R,9S,10R,12S,13R,14S,17R)-3,6,7,12-tetrahydroxy-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
Smiles[H][C@]12C[C@H](O)CC[C@]1(C)[C@@H]3[C@@]([C@H](CC[C@@H]4[C@@H](CCC(O)=O)C)[C@]4(C)[C@@H](O)C3)([H])[C@@H](O)[C@@H]2O
InChI"InChI=1S/C24H40O6/c1-12(4-7-19(27)28)14-5-6-15-20-16(11-18(26)24(14,15)3)23(2)9-8-13(25)10-17(23)21(29)22(20)30/h12-18,20-22,25-26,29-30H,4-11H2,1-3H3,(H,27,28)/t12-,13-,14-,15+,16+,17-,18+,20+,21-,22-,23-,24-/m1/s1"
Structure
NPAtlas/MIBiG
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Metabolomics Spectrum Resolvermzspec:GNPS:BILELIB19:accession:CCMSLIB00005465095
Precursor M/Z871.554
Exact Mass424.283
Charge1
Adduct2M+Na
Ion SourceESI
InstrumentqTof
Ion ModePositive
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Library MembershipBILELIB19
SPLASH Keynull-null-null-null
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CommentCompound NamePIAdductData_CollectorPrecursor_MZuser_idPubmed IDTime
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1Comment"(4R)-4-((3R,5S,6R,7R,9S,10R,12S,13R,14S,17R)-3,6,7,12-tetrahydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid"Dorrestein2M+NaEmily Gentry871.554mpanitchpakdi2019-11-14 14:45:43.0

Spectrum ID Ratings