PubChemLite - 5-n-ocytylcytidine 5'-monophosphate (C17H30N3O8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCC1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O

InChI

InChI=1S/C17H30N3O8P/c1-2-3-4-5-6-7-8-11-9-20(17(23)19-15(11)18)16-14(22)13(21)12(28-16)10-27-29(24,25)26/h9,12-14,16,21-22H,2-8,10H2,1H3,(H2,18,19,23)(H2,24,25,26)/t12-,13-,14-,16-/m1/s1

InChIKey

CQZFSGSGTCMEHW-IXYNUQLISA-N

Compound name

[(2R,3S,4R,5R)-5-(4-amino-5-octyl-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]+	436.18434	202.4
[M+Na]+	458.16628	206.0
[M-H]-	434.16978	200.2
[M+NH4]+	453.21088	207.0
[M+K]+	474.14022	204.4
[M+H-H2O]+	418.17432	191.9
[M+HCOO]-	480.17526	219.1
[M+CH3COO]-	494.19091	224.2
[M+Na-2H]-	456.15173	197.7
[M]+	435.17651	205.2
[M]-	435.17761	205.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

436.18434

202.4

[M+Na]+

458.16628

206.0

[M-H]-

434.16978

200.2

[M+NH4]+

453.21088

207.0

[M+K]+

474.14022

204.4

[M+H-H2O]+

418.17432

191.9

[M+HCOO]-

480.17526

219.1

[M+CH3COO]-

494.19091

224.2

[M+Na-2H]-

456.15173

197.7

[M]+

435.17651

205.2

[M]-

435.17761

205.2

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

5-n-ocytylcytidine 5'-monophosphate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe