PubChemLite - Chembl2057532 (C12H19N4O13P3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C12H19N4O13P3/c1-12(18)8(17)7(4-26-31(22,23)29-32(24,25)28-30(19,20)21)27-11(12)16-3-2-6-9(13)14-5-15-10(6)16/h2-3,5,7-8,11,17-18H,4H2,1H3,(H,22,23)(H,24,25)(H2,13,14,15)(H2,19,20,21)/t7-,8-,11-,12-/m1/s1

InChIKey

PTDFAUZEBYQPMA-GAJNKVMBSA-N

Compound name

[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-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]+	521.02348	192.7
[M+Na]+	543.00542	198.7
[M-H]-	519.00892	189.6
[M+NH4]+	538.05002	193.3
[M+K]+	558.97936	194.9
[M+H-H2O]+	503.01346	178.7
[M+HCOO]-	565.01440	196.1
[M+CH3COO]-	579.03005	231.9
[M+Na-2H]-	540.99087	189.5
[M]+	520.01565	184.2
[M]-	520.01675	184.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

521.02348

192.7

[M+Na]+

543.00542

198.7

[M-H]-

519.00892

189.6

[M+NH4]+

538.05002

193.3

[M+K]+

558.97936

194.9

[M+H-H2O]+

503.01346

178.7

[M+HCOO]-

565.01440

196.1

[M+CH3COO]-

579.03005

231.9

[M+Na-2H]-

540.99087

189.5

[M]+

520.01565

184.2

[M]-

520.01675

184.2

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

Chembl2057532

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe