Spectrum CCMSLIB00005721556 for NCGC00381110-01!13-hydroxy-6-(1-hydroxyethyl)-3-(hydroxymethyl)-12,14-dimethyl-15-nonyl-9-propan-2-yl-1-oxa-4,7,10-triazacyclopentadecane-2,5,8,11-tetrone [IIN-based on: CCMSLIB00000846390]

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Compound Information

Chemical Names

Compound Classification (provided by ClassyFire)

ClassyFire is a freely accessible computational tool that uses the ChemOnt taxonomy to classify chemical entities based on their structure. ClassyFire combines structure search, IUPAC name parsing, and evaluation of logical expressions to retrieve structural features, which are then mapped to the corresponding ChemOnt classes.

Compound Metadata

NameValue
InChI=1S/C28H51N3O8/c1-7-8-9-10-11-12-13-14-21-17(4)24(34)18(5)25(35)30-22(16(2)3)26(36)31-23(19(6)33)27(37)29-20(15-32)28(38)39-21/h16-24,32-34H,7-15H2,1-6H3,(H,29,37)(H,30,35)(H,31,36)
C28H51N3O8
557.367615592
O=C1OC(CCCCCCCCC)C(C)C(O)C(C(O)=NC(C(O)=NC(C(O)=NC1CO)C(O)C)C(C)C)C
CBEIHVWVTGRGDR-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
1
LC-ESI
Commercial
qTof
557.367
20200308_MSV000080492_NIH_Part1_TOF_Pos_IIN_robin_exportMerged_0i04min_200noise_mergeMSMSsum.mgf
MS2
GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE
Pieter Dorrestein, mpanitchpakdi, lfnothias/robinschmid
positive
4.276260469033415
0.6239710847123403
1115.74
[2M+H]+
2.869112875636916 ppm
-0.003201183999863133 Da