GNPS Library Spectrum CCMSLIB00005724265

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Latest Library Spectrum Information
Spectrum IDCCMSLIB00005724265
Compound NameCryptoporic acid E
PIKyo Bin Kang
Data CollectorPham Thi Huong
Pubmed
CAS Number
Original Submitterkbkang
Most Recent Revisorkbkang
Library QualityBronze Spectrum
SmilesC=C1CC[C@@]2([H])[C@](C)(CO)CCC[C@]2(C)[C@H]1CO[C@@H](C(OC)=O)[C@@H](C(OC[C@@]3(C)[C@@](CCC([C@@H]4CO[C@@H](C(OC)=O)[C@H](CC(O)=O)C(OC)=O)=C)([H])[C@]4(C)CCC3)=O)CC(O)=O
InChIInChI=1S/C45H68O15/c1-26-12-14-32-42(3,24-46)16-10-18-44(32,5)30(26)22-59-37(41(54)57-9)29(21-35(49)50)39(52)60-25-43(4)17-11-19-45(6)31(27(2)13-15-33(43)45)23-58-36(40(53)56-8)28(20-34(47)48)38(51)55-7/h28-33,36-37,46H,1-2,10-25H2,3-9H3,(H,47,48)(H,49,50)/t28-,29-,30-,31-,32-,33-,36+,37+,42-,43-,44+,45+/m0/s1
Structure
NPAtlas/MIBiG
External Chemical ResourcesView All External Resources
Metabolomics Spectrum Resolvermzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00005724265
Precursor M/Z847.447
Exact Mass848.456
Charge1
AdductM-H
Ion SourceLC-ESI
InstrumentqTof
Ion ModeNegative
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Library MembershipGNPS-LIBRARY
SPLASH Keynull-null-null-null
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Spectrum Annotation History

Spectrum Annotations and Comments
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CommentCompound NamePIAdductData_CollectorPrecursor_MZuser_idPubmed IDTime
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1CommentCryptoporic acid EKyo Bin KangM-HPham Thi Huong847.447kbkang 2020-09-01 21:35:09.0

Spectrum ID Ratings