PubChemLite - Ganciclovir triphosphate (C9H16N5O13P3)

Structural Information

Molecular Formula

SMILES

C1=NC2=C(N1COC(CO)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)N=C(NC2=O)N

InChI

InChI=1S/C9H16N5O13P3/c10-9-12-7-6(8(16)13-9)11-3-14(7)4-24-5(1-15)2-25-29(20,21)27-30(22,23)26-28(17,18)19/h3,5,15H,1-2,4H2,(H,20,21)(H,22,23)(H2,17,18,19)(H3,10,12,13,16)

InChIKey

OBABDJMYPMAQEP-UHFFFAOYSA-N

Compound name

[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropoxy]-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]+	496.00304	190.9
[M+Na]+	517.98498	195.6
[M-H]-	493.98848	184.9
[M+NH4]+	513.02958	190.1
[M+K]+	533.95892	187.1
[M+H-H2O]+	477.99302	174.4
[M+HCOO]-	539.99396	193.0
[M+CH3COO]-	554.00961	226.1
[M+Na-2H]-	515.97043	185.7
[M]+	494.99521	182.4
[M]-	494.99631	182.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

496.00304

190.9

[M+Na]+

517.98498

195.6

[M-H]-

493.98848

184.9

[M+NH4]+

513.02958

190.1

[M+K]+

533.95892

187.1

[M+H-H2O]+

477.99302

174.4

[M+HCOO]-

539.99396

193.0

[M+CH3COO]-

554.00961

226.1

[M+Na-2H]-

515.97043

185.7

[M]+

494.99521

182.4

[M]-

494.99631

182.4

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

Ganciclovir triphosphate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe