PubChemLite - Cdp-choline(1+) (C14H27N4O11P2)

Structural Information

Molecular Formula

SMILES

C[N+](C)(C)CCOP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O

InChI

InChI=1S/C14H26N4O11P2/c1-18(2,3)6-7-26-30(22,23)29-31(24,25)27-8-9-11(19)12(20)13(28-9)17-5-4-10(15)16-14(17)21/h4-5,9,11-13,19-20H,6-8H2,1-3H3,(H3-,15,16,21,22,23,24,25)/p+1/t9-,11-,12-,13-/m1/s1

InChIKey

RZZPDXZPRHQOCG-OJAKKHQRSA-O

Compound name

2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium

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]+	490.12242	198.1
[M+Na]+	512.10436	199.3
[M-H]-	488.10786	197.0
[M+NH4]+	507.14896	191.4
[M+K]+	528.07830	197.3
[M+H-H2O]+	472.11240	188.9
[M+HCOO]-	534.11334	218.2
[M+CH3COO]-	548.12899	227.7
[M+Na-2H]-	510.08981	205.4
[M]+	489.11459	200.6
[M]-	489.11569	200.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

490.12242

198.1

[M+Na]+

512.10436

199.3

[M-H]-

488.10786

197.0

[M+NH4]+

507.14896

191.4

[M+K]+

528.07830

197.3

[M+H-H2O]+

472.11240

188.9

[M+HCOO]-

534.11334

218.2

[M+CH3COO]-

548.12899

227.7

[M+Na-2H]-

510.08981

205.4

[M]+

489.11459

200.6

[M]-

489.11569

200.6

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

Cdp-choline(1+)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe