PubChemLite - Reduced beta-nicotinamide d-ribonucleotide (C11H17N2O8P)

Structural Information

Molecular Formula

SMILES

C1C=CN(C=C1C(=O)N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O

InChI

InChI=1S/C11H17N2O8P/c12-10(16)6-2-1-3-13(4-6)11-9(15)8(14)7(21-11)5-20-22(17,18)19/h1,3-4,7-9,11,14-15H,2,5H2,(H2,12,16)(H2,17,18,19)/t7-,8-,9-,11-/m1/s1

InChIKey

XQHMUSRSLNRVGA-TURQNECASA-N

Compound name

[(2R,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	337.07955	170.8
[M+Na]+	359.06149	174.6
[M-H]-	335.06499	170.0
[M+NH4]+	354.10609	180.1
[M+K]+	375.03543	174.7
[M+H-H2O]+	319.06953	162.1
[M+HCOO]-	381.07047	188.7
[M+CH3COO]-	395.08612	202.0
[M+Na-2H]-	357.04694	168.6
[M]+	336.07172	168.6
[M]-	336.07282	168.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

337.07955

170.8

[M+Na]+

359.06149

174.6

[M-H]-

335.06499

170.0

[M+NH4]+

354.10609

180.1

[M+K]+

375.03543

174.7

[M+H-H2O]+

319.06953

162.1

[M+HCOO]-

381.07047

188.7

[M+CH3COO]-

395.08612

202.0

[M+Na-2H]-

357.04694

168.6

[M]+

336.07172

168.6

[M]-

336.07282

168.6

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Reduced beta-nicotinamide d-ribonucleotide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe