PubChemLite - 5-n-butylcytidine 5'-monophosphate (C13H22N3O8P)

Structural Information

Molecular Formula

SMILES

CCCCC1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O

InChI

InChI=1S/C13H22N3O8P/c1-2-3-4-7-5-16(13(19)15-11(7)14)12-10(18)9(17)8(24-12)6-23-25(20,21)22/h5,8-10,12,17-18H,2-4,6H2,1H3,(H2,14,15,19)(H2,20,21,22)/t8-,9-,10-,12-/m1/s1

InChIKey

SBMCVKLRAARGNH-DNRKLUKYSA-N

Compound name

[(2R,3S,4R,5R)-5-(4-amino-5-butyl-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]+	380.12172	184.8
[M+Na]+	402.10366	190.3
[M-H]-	378.10716	183.4
[M+NH4]+	397.14826	191.7
[M+K]+	418.07760	189.4
[M+H-H2O]+	362.11170	175.1
[M+HCOO]-	424.11264	202.9
[M+CH3COO]-	438.12829	212.5
[M+Na-2H]-	400.08911	181.9
[M]+	379.11389	186.3
[M]-	379.11499	186.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

380.12172

184.8

[M+Na]+

402.10366

190.3

[M-H]-

378.10716

183.4

[M+NH4]+

397.14826

191.7

[M+K]+

418.07760

189.4

[M+H-H2O]+

362.11170

175.1

[M+HCOO]-

424.11264

202.9

[M+CH3COO]-

438.12829

212.5

[M+Na-2H]-

400.08911

181.9

[M]+

379.11389

186.3

[M]-

379.11499

186.3

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

5-n-butylcytidine 5'-monophosphate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe