GNPS Library Spectrum CCMSLIB00005465010

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Latest Library Spectrum Information
Spectrum IDCCMSLIB00005465010
Compound Name"(4R)-4-((2S,3S,5R,7R,9S,10S,12S,13R,14S,17R)-2,3,7,12-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@@]1([C@H](O)C[C@H]2[C@]3(C)C[C@H](O)[C@@H](O)C2)[C@@H]3C[C@H](O)[C@@]4(C)[C@H]1CC[C@@H]4[C@@H](CCC(O)=O)C
InChI"InChI=1S/C24H40O6/c1-12(4-7-21(29)30)14-5-6-15-22-16(10-20(28)24(14,15)3)23(2)11-19(27)17(25)8-13(23)9-18(22)26/h12-20,22,25-28H,4-11H2,1-3H3,(H,29,30)/t12-,13+,14-,15+,16+,17+,18-,19+,20+,22+,23+,24-/m1/s1"
Structure
NPAtlas/MIBiG
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Metabolomics Spectrum Resolvermzspec:GNPS:BILELIB19:accession:CCMSLIB00005465010
Precursor M/Z389.269
Exact Mass424.283
Charge1
AdductM-2H2O+H
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-((2S,3S,5R,7R,9S,10S,12S,13R,14S,17R)-2,3,7,12-tetrahydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid"DorresteinM-2H2O+HEmily Gentry389.269mpanitchpakdi2019-11-14 14:45:43.0

Spectrum ID Ratings