PubChemLite - 117626-95-6 (C11H18N3O9P)

Structural Information

Molecular Formula

SMILES

C1=CN(C(=O)NC1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(CC(=O)O)O)O)O

InChI

InChI=1S/C11H18N3O9P/c12-6-1-2-14(11(19)13-6)10-9(18)8(17)5(23-10)3-22-24(20,21)4-7(15)16/h1-2,5-6,8-10,17-18H,3-4,12H2,(H,13,19)(H,15,16)(H,20,21)/t5-,6?,8-,9-,10-/m1/s1

InChIKey

XGSLIYMDBKHQTJ-ZOOMMZQBSA-N

Compound name

2-[[(2R,3S,4R,5R)-5-(6-amino-2-oxo-1,6-dihydropyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]acetic 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]+	368.08534	177.5
[M+Na]+	390.06728	180.4
[M-H]-	366.07078	174.0
[M+NH4]+	385.11188	183.4
[M+K]+	406.04122	180.2
[M+H-H2O]+	350.07532	168.4
[M+HCOO]-	412.07626	191.4
[M+CH3COO]-	426.09191	207.0
[M+Na-2H]-	388.05273	173.7
[M]+	367.07751	173.6
[M]-	367.07861	173.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

368.08534

177.5

[M+Na]+

390.06728

180.4

[M-H]-

366.07078

174.0

[M+NH4]+

385.11188

183.4

[M+K]+

406.04122

180.2

[M+H-H2O]+

350.07532

168.4

[M+HCOO]-

412.07626

191.4

[M+CH3COO]-

426.09191

207.0

[M+Na-2H]-

388.05273

173.7

[M]+

367.07751

173.6

[M]-

367.07861

173.6

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

117626-95-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe