PubChemLite - [[(2s,4r,5r)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate (C11H17N4O12P3)

Structural Information

Molecular Formula

SMILES

C1[C@H](O[C@H]([C@@H]1O)N2C=CC3=C(N=CN=C32)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O

InChI

InChI=1S/C11H17N4O12P3/c12-9-7-1-2-15(10(7)14-5-13-9)11-8(16)3-6(25-11)4-24-29(20,21)27-30(22,23)26-28(17,18)19/h1-2,5-6,8,11,16H,3-4H2,(H,20,21)(H,22,23)(H2,12,13,14)(H2,17,18,19)/t6-,8+,11+/m0/s1

InChIKey

KMCDIYFVESNJMC-FMTFEUNWSA-N

Compound name

[[(2S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-hydroxyoxolan-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	194.5
[M+Na]+	512.99480	200.2
[M-H]-	488.99830	190.7
[M+NH4]+	508.03940	194.9
[M+K]+	528.96874	197.5
[M+H-H2O]+	473.00284	179.9
[M+HCOO]-	535.00378	197.6
[M+CH3COO]-	549.01943	227.1
[M+Na-2H]-	510.98025	189.6
[M]+	490.00503	186.1
[M]-	490.00613	186.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

491.01286

194.5

[M+Na]+

512.99480

200.2

[M-H]-

488.99830

190.7

[M+NH4]+

508.03940

194.9

[M+K]+

528.96874

197.5

[M+H-H2O]+

473.00284

179.9

[M+HCOO]-

535.00378

197.6

[M+CH3COO]-

549.01943

227.1

[M+Na-2H]-

510.98025

189.6

[M]+

490.00503

186.1

[M]-

490.00613

186.1

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

[[(2s,4r,5r)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe