GNPS Library Spectrum CCMSLIB00000078023

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Latest Library Spectrum Information
Spectrum IDCCMSLIB00000078023
Compound NameIvacaftor (VX-770)
PIDorrestein
Data CollectorGarg_Neha
CAS Number"873054-44-5, 1134822-09-5 (benzenesulfonate), 1134822-07-3 (H2O)"
Original Submitternegarg
Most Recent Revisornegarg
Library QualityGold Spectrum
SmilesC1=C(C(=CC(=C1C(C)(C)C)NC(C2C(C3=C(NC=2)C=CC=C3)=O)=O)O)C(C)(C)C
InChIN/A
Structure
NPAtlas/MIBiG
External Chemical ResourcesView All External Resources
Metabolomics Spectrum Resolvermzspec:GNPS:GNPS-SELLECKCHEM-FDA-PART2:accession:CCMSLIB00000078023
Precursor M/Z393.217
Exact Mass392.21
Charge1
Adduct[M+H]
Ion SourceLC-ESI
InstrumentqTof
Ion ModePositive
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Library MembershipGNPS-SELLECKCHEM-FDA-PART2
SPLASH Keysplash10-0079-1809000000-c0147e018d786aee606b
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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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1CommentIvacaftor (VX-770)Dorrestein[M+H]Garg_Neha393.217negargN/A2014-04-30 16:05:07.0

Spectrum ID Ratings