PubChemLite - [[(2s,4r,5r)-5-(2-amino-4-oxo-3h-pyrrolo[2,3-d]pyrimidin-7-yl)-4-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate (C11H17N4O13P3)

Structural Information

Molecular Formula

SMILES

C1[C@H](O[C@H]([C@@H]1O)N2C=CC3=C2N=C(NC3=O)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O

InChI

InChI=1S/C11H17N4O13P3/c12-11-13-8-6(9(17)14-11)1-2-15(8)10-7(16)3-5(26-10)4-25-30(21,22)28-31(23,24)27-29(18,19)20/h1-2,5,7,10,16H,3-4H2,(H,21,22)(H,23,24)(H2,18,19,20)(H3,12,13,14,17)/t5-,7+,10+/m0/s1

InChIKey

VPSNTACCOAJJFP-WVBSTYLSSA-N

Compound name

[[(2S,4R,5R)-5-(2-amino-4-oxo-3H-pyrrolo[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]+	507.00778	194.8
[M+Na]+	528.98972	200.0
[M-H]-	504.99322	191.2
[M+NH4]+	524.03432	195.1
[M+K]+	544.96366	197.8
[M+H-H2O]+	488.99776	180.6
[M+HCOO]-	550.99870	197.9
[M+CH3COO]-	565.01435	229.0
[M+Na-2H]-	526.97517	190.3
[M]+	505.99995	185.8
[M]-	506.00105	185.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

507.00778

194.8

[M+Na]+

528.98972

200.0

[M-H]-

504.99322

191.2

[M+NH4]+

524.03432

195.1

[M+K]+

544.96366

197.8

[M+H-H2O]+

488.99776

180.6

[M+HCOO]-

550.99870

197.9

[M+CH3COO]-

565.01435

229.0

[M+Na-2H]-

526.97517

190.3

[M]+

505.99995

185.8

[M]-

506.00105

185.8

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-(2-amino-4-oxo-3h-pyrrolo[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