PubChemLite - Nicotinate d-ribonucleotide (C11H15NO9P)

Structural Information

Molecular Formula

SMILES

C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)C(=O)O

InChI

InChI=1S/C11H14NO9P/c13-8-7(5-20-22(17,18)19)21-10(9(8)14)12-3-1-2-6(4-12)11(15)16/h1-4,7-10,13-14H,5H2,(H2-,15,16,17,18,19)/p+1/t7-,8-,9-,10-/m1/s1

InChIKey

JOUIQRNQJGXQDC-ZYUZMQFOSA-O

Compound name

1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylic acid

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]+	337.05571	168.8
[M+Na]+	359.03765	173.5
[M-H]-	335.04115	167.9
[M+NH4]+	354.08225	177.7
[M+K]+	375.01159	167.9
[M+H-H2O]+	319.04569	163.1
[M+HCOO]-	381.04663	186.1
[M+CH3COO]-	395.06228	188.6
[M+Na-2H]-	357.02310	171.3
[M]+	336.04788	167.8
[M]-	336.04898	167.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

337.05571

168.8

[M+Na]+

359.03765

173.5

[M-H]-

335.04115

167.9

[M+NH4]+

354.08225

177.7

[M+K]+

375.01159

167.9

[M+H-H2O]+

319.04569

163.1

[M+HCOO]-

381.04663

186.1

[M+CH3COO]-

395.06228

188.6

[M+Na-2H]-

357.02310

171.3

[M]+

336.04788

167.8

[M]-

336.04898

167.8

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

Nicotinate d-ribonucleotide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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