PubChemLite - Chembl1673189 (C10H15N8O11P3)

Structural Information

Molecular Formula

SMILES

C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)N=[N+]=[N-]

InChI

InChI=1S/C10H15N8O11P3/c11-9-8-10(14-3-13-9)18(4-15-8)7-1-5(16-17-12)6(27-7)2-26-31(22,23)29-32(24,25)28-30(19,20)21/h3-7H,1-2H2,(H,22,23)(H,24,25)(H2,11,13,14)(H2,19,20,21)/t5-,6+,7+/m0/s1

InChIKey

ZSSWGIDWWUCZJK-RRKCRQDMSA-N

Compound name

[[(2S,3S,5R)-5-(6-aminopurin-9-yl)-3-azidooxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen 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]+	517.01458	199.8
[M+Na]+	538.99652	205.0
[M-H]-	515.00002	196.2
[M+NH4]+	534.04112	201.4
[M+K]+	554.97046	203.8
[M+H-H2O]+	499.00456	186.5
[M+HCOO]-	561.00550	203.9
[M+CH3COO]-	575.02115	233.4
[M+Na-2H]-	536.98197	205.8
[M]+	516.00675	208.9
[M]-	516.00785	208.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

517.01458

199.8

[M+Na]+

538.99652

205.0

[M-H]-

515.00002

196.2

[M+NH4]+

534.04112

201.4

[M+K]+

554.97046

203.8

[M+H-H2O]+

499.00456

186.5

[M+HCOO]-

561.00550

203.9

[M+CH3COO]-

575.02115

233.4

[M+Na-2H]-

536.98197

205.8

[M]+

516.00675

208.9

[M]-

516.00785

208.9

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

Chembl1673189

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe