GNPS Library Spectrum CCMSLIB00005464656

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Latest Library Spectrum Information
Spectrum IDCCMSLIB00005464656
Compound Name"(4R)-4-((1R,3S,5R,9S,10S,12S,13R,14S,17R)-1,3,12-trihydroxy-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@]12CC[C@]3([C@@H]([C@]4(C)[C@@H](O)C[C@@H]3[C@@]1(C)[C@H](O)C[C@@H](O)C2)CC[C@@H]4[C@@H](CCC(O)=O)C)[H]
InChI"InChI=1S/C24H40O5/c1-13(4-9-22(28)29)17-7-8-18-16-6-5-14-10-15(25)11-20(26)23(14,2)19(16)12-21(27)24(17,18)3/h13-21,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14-,15+,16+,17-,18+,19+,20-,21+,23+,24-/m1/s1"
Structure
NPAtlas/MIBiG
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Metabolomics Spectrum Resolvermzspec:GNPS:BILELIB19:accession:CCMSLIB00005464656
Precursor M/Z373.274
Exact Mass408.288
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-((1R,3S,5R,9S,10S,12S,13R,14S,17R)-1,3,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid"DorresteinM-2H2O+HEmily Gentry373.274mpanitchpakdi2019-11-14 14:45:43.0

Spectrum ID Ratings