PubChemLite - Schembl21050291 (C12H17N6O12P3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C12H17N6O12P3/c13-3-12(4-28-32(24,25)30-33(26,27)29-31(21,22)23)2-6(1-7(12)19)18-5-15-8-9(18)16-11(14)17-10(8)20/h5-7,19H,1-2,4H2,(H,24,25)(H,26,27)(H2,21,22,23)(H3,14,16,17,20)/t6-,7-,12-/m1/s1

InChIKey

PSPFWPYGUQUWSN-NQYJQULFSA-N

Compound name

[[(1R,2R,4S)-4-(2-amino-6-oxo-1H-purin-9-yl)-1-cyano-2-hydroxycyclopentyl]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]+	531.01898	214.3
[M+Na]+	553.00092	218.8
[M-H]-	529.00442	204.2
[M+NH4]+	548.04552	212.4
[M+K]+	568.97486	212.8
[M+H-H2O]+	513.00896	197.4
[M+HCOO]-	575.00990	214.7
[M+CH3COO]-	589.02555	238.8
[M+Na-2H]-	550.98637	206.9
[M]+	530.01115	205.5
[M]-	530.01225	205.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

531.01898

214.3

[M+Na]+

553.00092

218.8

[M-H]-

529.00442

204.2

[M+NH4]+

548.04552

212.4

[M+K]+

568.97486

212.8

[M+H-H2O]+

513.00896

197.4

[M+HCOO]-

575.00990

214.7

[M+CH3COO]-

589.02555

238.8

[M+Na-2H]-

550.98637

206.9

[M]+

530.01115

205.5

[M]-

530.01225

205.5

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

Schembl21050291

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe