PubChemLite - N(4)-acetylcytidine 5'-phosphate (C11H16N3O9P)

Structural Information

Molecular Formula

SMILES

CC(=O)NC1=NC(=O)N(C=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O

InChI

InChI=1S/C11H16N3O9P/c1-5(15)12-7-2-3-14(11(18)13-7)10-9(17)8(16)6(23-10)4-22-24(19,20)21/h2-3,6,8-10,16-17H,4H2,1H3,(H2,19,20,21)(H,12,13,15,18)/t6-,8-,9-,10-/m1/s1

InChIKey

ZVZPSHDOUJPFEV-PEBGCTIMSA-N

Compound name

[(2R,3S,4R,5R)-5-(4-acetamido-2-oxopyrimidin-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]+	366.06968	174.8
[M+Na]+	388.05162	180.0
[M-H]-	364.05512	174.0
[M+NH4]+	383.09622	182.0
[M+K]+	404.02556	180.5
[M+H-H2O]+	348.05966	165.2
[M+HCOO]-	410.06060	193.7
[M+CH3COO]-	424.07625	207.6
[M+Na-2H]-	386.03707	174.0
[M]+	365.06185	176.2
[M]-	365.06295	176.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

366.06968

174.8

[M+Na]+

388.05162

180.0

[M-H]-

364.05512

174.0

[M+NH4]+

383.09622

182.0

[M+K]+

404.02556

180.5

[M+H-H2O]+

348.05966

165.2

[M+HCOO]-

410.06060

193.7

[M+CH3COO]-

424.07625

207.6

[M+Na-2H]-

386.03707

174.0

[M]+

365.06185

176.2

[M]-

365.06295

176.2

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

N(4)-acetylcytidine 5'-phosphate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe