PubChemLite - Chembl1673190 (C10H15N8O12P3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C10H15N8O12P3/c11-10-14-8-7(9(19)15-10)13-3-18(8)6-1-4(16-17-12)5(28-6)2-27-32(23,24)30-33(25,26)29-31(20,21)22/h3-6H,1-2H2,(H,23,24)(H,25,26)(H2,20,21,22)(H3,11,14,15,19)/t4-,5+,6+/m0/s1

InChIKey

JZBFFCANYXZLES-KVQBGUIXSA-N

Compound name

[[(2S,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-azidooxolan-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]+	533.00954	200.3
[M+Na]+	554.99148	205.1
[M-H]-	530.99498	196.8
[M+NH4]+	550.03608	201.8
[M+K]+	570.96542	204.3
[M+H-H2O]+	514.99952	187.3
[M+HCOO]-	577.00046	204.3
[M+CH3COO]-	591.01611	234.6
[M+Na-2H]-	552.97693	206.8
[M]+	532.00171	208.6
[M]-	532.00281	208.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

533.00954

200.3

[M+Na]+

554.99148

205.1

[M-H]-

530.99498

196.8

[M+NH4]+

550.03608

201.8

[M+K]+

570.96542

204.3

[M+H-H2O]+

514.99952

187.3

[M+HCOO]-

577.00046

204.3

[M+CH3COO]-

591.01611

234.6

[M+Na-2H]-

552.97693

206.8

[M]+

532.00171

208.6

[M]-

532.00281

208.6

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

Chembl1673190

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe