PubChemLite - 7-deaza-ddatp (C11H17N4O11P3)

Structural Information

Molecular Formula

SMILES

C1C[C@@H](O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O)N2C=CC3=C(N=CN=C32)N

InChI

InChI=1S/C11H17N4O11P3/c12-10-8-3-4-15(11(8)14-6-13-10)9-2-1-7(24-9)5-23-28(19,20)26-29(21,22)25-27(16,17)18/h3-4,6-7,9H,1-2,5H2,(H,19,20)(H,21,22)(H2,12,13,14)(H2,16,17,18)/t7-,9+/m0/s1

InChIKey

OJEBBDUVAVGFLX-IONNQARKSA-N

Compound name

[[(2S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-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]+	475.01796	191.7
[M+Na]+	496.99990	192.3
[M-H]-	473.00340	188.0
[M+NH4]+	492.04450	194.9
[M+K]+	512.97384	197.1
[M+H-H2O]+	457.00794	178.3
[M+HCOO]-	519.00888	216.8
[M+CH3COO]-	533.02453	224.8
[M+Na-2H]-	494.98535	187.2
[M]+	474.01013	193.8
[M]-	474.01123	193.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

475.01796

191.7

[M+Na]+

496.99990

192.3

[M-H]-

473.00340

188.0

[M+NH4]+

492.04450

194.9

[M+K]+

512.97384

197.1

[M+H-H2O]+

457.00794

178.3

[M+HCOO]-

519.00888

216.8

[M+CH3COO]-

533.02453

224.8

[M+Na-2H]-

494.98535

187.2

[M]+

474.01013

193.8

[M]-

474.01123

193.8

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

7-deaza-ddatp

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe