PubChemLite - Chebi:172931 (C10H17N6O12P3)

Structural Information

Molecular Formula

SMILES

C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=C(N=C32)N)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O

InChI

InChI=1S/C10H17N6O12P3/c11-8-7-9(15-10(12)14-8)16(3-13-7)6-1-4(17)5(26-6)2-25-30(21,22)28-31(23,24)27-29(18,19)20/h3-6,17H,1-2H2,(H,21,22)(H,23,24)(H2,18,19,20)(H4,11,12,14,15)/t4-,5+,6+/m0/s1

InChIKey

JFVJZFMWJVSZNC-KVQBGUIXSA-N

Compound name

[[(2R,3S,5R)-5-(2,6-diaminopurin-9-yl)-3-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]+	507.01900	198.5
[M+Na]+	529.00094	203.4
[M-H]-	505.00444	192.7
[M+NH4]+	524.04554	198.2
[M+K]+	544.97488	201.2
[M+H-H2O]+	489.00898	183.6
[M+HCOO]-	551.00992	200.8
[M+CH3COO]-	565.02557	234.3
[M+Na-2H]-	526.98639	192.8
[M]+	506.01117	190.7
[M]-	506.01227	190.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

507.01900

198.5

[M+Na]+

529.00094

203.4

[M-H]-

505.00444

192.7

[M+NH4]+

524.04554

198.2

[M+K]+

544.97488

201.2

[M+H-H2O]+

489.00898

183.6

[M+HCOO]-

551.00992

200.8

[M+CH3COO]-

565.02557

234.3

[M+Na-2H]-

526.98639

192.8

[M]+

506.01117

190.7

[M]-

506.01227

190.7

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

Chebi:172931

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe