PubChemLite - Datpalphas (C10H16N5O11P3S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C10H16N5O11P3S/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(24-7)2-23-29(22,30)26-28(20,21)25-27(17,18)19/h3-7,16H,1-2H2,(H,20,21)(H,22,30)(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+,29?/m0/s1

InChIKey

CCPIKNHZOWQALM-DLQJRSQOSA-N

Compound name

[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] 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]+	507.98528	200.8
[M+Na]+	529.96722	208.4
[M-H]-	505.97072	195.7
[M+NH4]+	525.01182	201.4
[M+K]+	545.94116	203.3
[M+H-H2O]+	489.97526	186.6
[M+HCOO]-	551.97620	204.0
[M+CH3COO]-	565.99185	227.9
[M+Na-2H]-	527.95267	192.6
[M]+	506.97745	196.5
[M]-	506.97855	196.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

507.98528

200.8

[M+Na]+

529.96722

208.4

[M-H]-

505.97072

195.7

[M+NH4]+

525.01182

201.4

[M+K]+

545.94116

203.3

[M+H-H2O]+

489.97526

186.6

[M+HCOO]-

551.97620

204.0

[M+CH3COO]-

565.99185

227.9

[M+Na-2H]-

527.95267

192.6

[M]+

506.97745

196.5

[M]-

506.97855

196.5

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

Datpalphas

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe