GNPS Library Spectrum CCMSLIB00000845150

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Latest Library Spectrum Information
Spectrum IDCCMSLIB00000845150
Compound NameNCGC00180673-03!1,12,23-trihydroxy-1,6,12,17,23,28-hexazacyclotritriacontane-2,5,13,16,24,27-hexone
PIJadhav/Dorrestein
Data Collectorlfnothias
Pubmedn/a
CAS Numbern/a
Original Submittermwang87
Most Recent Revisormwang87
Library QualityGold Spectrum
SmilesON1CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC1=O
InChIInChI=1S/C27H48N6O9/c34-22-10-14-26(38)32(41)20-8-3-6-18-30-24(36)12-15-27(39)33(42)21-9-2-5-17-29-23(35)11-13-25(37)31(40)19-7-1-4-16-28-22/h40-42H,1-21H2,(H,28,34)(H,29,35)(H,30,36)
Structure
NPAtlas/MIBiG
External Chemical ResourcesView All External Resources
Metabolomics Spectrum Resolvermzspec:GNPS:GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_NEGATIVE:accession:CCMSLIB00000845150
Precursor M/Z599.341
Exact Mass600.348
Charge1
AdductM-H
Ion SourceLC-ESI
InstrumentMaxis II HD Q-TOF Bruker
Ion Modenegative
Provenance LCMS File ViewerView Provenance Full LCMS File
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Library MembershipGNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_NEGATIVE
SPLASH Keynull-null-null-null
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CommentCompound NamePIAdductData_CollectorPrecursor_MZuser_idPubmed IDTime
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1Comment
NCGC00180673-03
1,12,23-trihydroxy-1,6,12,17,23,28-hexazacyclotritriacontane-2,5,13,16,24,27-hexone
Jadhav/DorresteinM-Hlfnothias599.341mwang87n/a2017-01-30 15:18:11.0

Spectrum ID Ratings