Spectrum CB000144 for Vitamin B11

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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
Alkaloids
InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1
OVBPIULPVIDEAO-LBPRGKRZSA-N
C19H19N7O6
441.139681328
O=C(O)CCC(NC(=O)C1=CC=C(C=C1)NCC2=NC=3C(O)=NC(=N)NC3N=C2)C(=O)O

Mass Spectral Metadata

NameValue
CB000144
2018.04.04
Nogawa T, Okano A, CSRS, RIKEN
BY-CC
441.139681
ABSciex API3200 LC/MS system
LC-ESI-QQQ
MS1
positive
4.397657569419719
0.856275343225017
[M+H]+
442.147651328
0.0 ppm
0.0 Da