PubChemLite - Ddatp (C10H16N5O11P3)

Structural Information

Molecular Formula

SMILES

C1C[C@@H](O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O)N2C=NC3=C(N=CN=C32)N

InChI

InChI=1S/C10H16N5O11P3/c11-9-8-10(13-4-12-9)15(5-14-8)7-2-1-6(24-7)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h4-7H,1-3H2,(H,19,20)(H,21,22)(H2,11,12,13)(H2,16,17,18)/t6-,7+/m0/s1

InChIKey

OAKPWEUQDVLTCN-NKWVEPMBSA-N

Compound name

[[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-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]+	476.01320	188.6
[M+Na]+	497.99514	189.4
[M+NH4]+	493.03974	185.6
[M+K]+	513.96908	196.7
[M-H]-	473.99864	182.0
[M+Na-2H]-	495.98059	189.0
[M]+	475.00537	185.4
[M]-	475.00647	185.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

476.01320

188.6

[M+Na]+

497.99514

189.4

[M+NH4]+

493.03974

185.6

[M+K]+

513.96908

196.7

[M-H]-

473.99864

182.0

[M+Na-2H]-

495.98059

189.0

[M]+

475.00537

185.4

[M]-

475.00647

185.4

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

Ddatp

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe