PubChemLite - 106867-30-5 (C10H15ClN5O12P3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C10H15ClN5O12P3/c11-10-14-8(12)7-9(15-10)16(3-13-7)6-1-4(17)5(26-6)2-25-30(21,22)28-31(23,24)27-29(18,19)20/h3-6,17H,1-2H2,(H,21,22)(H,23,24)(H2,12,14,15)(H2,18,19,20)/t4-,5+,6+/m0/s1

InChIKey

PZCJNHCKXRBBNN-KVQBGUIXSA-N

Compound name

[[(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-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]+	525.96913	185.8
[M+Na]+	547.95107	191.6
[M-H]-	523.95457	180.7
[M+NH4]+	542.99567	185.8
[M+K]+	563.92501	187.5
[M+H-H2O]+	507.95911	171.7
[M+HCOO]-	569.96005	188.8
[M+CH3COO]-	583.97570	231.9
[M+Na-2H]-	545.93652	179.7
[M]+	524.96130	176.8
[M]-	524.96240	176.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

525.96913

185.8

[M+Na]+

547.95107

191.6

[M-H]-

523.95457

180.7

[M+NH4]+

542.99567

185.8

[M+K]+

563.92501

187.5

[M+H-H2O]+

507.95911

171.7

[M+HCOO]-

569.96005

188.8

[M+CH3COO]-

583.97570

231.9

[M+Na-2H]-

545.93652

179.7

[M]+

524.96130

176.8

[M]-

524.96240

176.8

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

106867-30-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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