PubChemLite - 7-deaza-ddgtp (C11H17N4O12P3)

Structural Information

Molecular Formula

SMILES

C1C[C@@H](O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O)N2C=CC3=C2N=C(NC3=O)N

InChI

InChI=1S/C11H17N4O12P3/c12-11-13-9-7(10(16)14-11)3-4-15(9)8-2-1-6(25-8)5-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-4,6,8H,1-2,5H2,(H,20,21)(H,22,23)(H2,17,18,19)(H3,12,13,14,16)/t6-,8+/m0/s1

InChIKey

WPELLLVTPDMGRM-POYBYMJQSA-N

Compound name

[[(2S,5R)-5-(2-amino-4-oxo-3H-pyrrolo[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]+	491.01286	192.7
[M+Na]+	512.99480	198.2
[M-H]-	488.99830	189.0
[M+NH4]+	508.03940	193.0
[M+K]+	528.96874	195.6
[M+H-H2O]+	473.00284	178.0
[M+HCOO]-	535.00378	195.9
[M+CH3COO]-	549.01943	226.4
[M+Na-2H]-	510.98025	187.7
[M]+	490.00503	184.3
[M]-	490.00613	184.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

491.01286

192.7

[M+Na]+

512.99480

198.2

[M-H]-

488.99830

189.0

[M+NH4]+

508.03940

193.0

[M+K]+

528.96874

195.6

[M+H-H2O]+

473.00284

178.0

[M+HCOO]-

535.00378

195.9

[M+CH3COO]-

549.01943

226.4

[M+Na-2H]-

510.98025

187.7

[M]+

490.00503

184.3

[M]-

490.00613

184.3

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

7-deaza-ddgtp

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe