PubChemLite - Penciclovir triphosphate (C10H18N5O12P3)

Structural Information

Molecular Formula

SMILES

C1=NC2=C(N1CCC(CO)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)N=C(NC2=O)N

InChI

InChI=1S/C10H18N5O12P3/c11-10-13-8-7(9(17)14-10)12-5-15(8)2-1-6(3-16)4-25-29(21,22)27-30(23,24)26-28(18,19)20/h5-6,16H,1-4H2,(H,21,22)(H,23,24)(H2,18,19,20)(H3,11,13,14,17)

InChIKey

KGSIOVLUJYQLKR-UHFFFAOYSA-N

Compound name

[[4-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)butoxy]-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]+	494.02376	192.4
[M+Na]+	516.00570	197.5
[M-H]-	492.00920	186.4
[M+NH4]+	511.05030	191.7
[M+K]+	531.97964	188.8
[M+H-H2O]+	476.01374	175.6
[M+HCOO]-	538.01468	194.6
[M+CH3COO]-	552.03033	226.3
[M+Na-2H]-	513.99115	187.4
[M]+	493.01593	184.9
[M]-	493.01703	184.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

494.02376

192.4

[M+Na]+

516.00570

197.5

[M-H]-

492.00920

186.4

[M+NH4]+

511.05030

191.7

[M+K]+

531.97964

188.8

[M+H-H2O]+

476.01374

175.6

[M+HCOO]-

538.01468

194.6

[M+CH3COO]-

552.03033

226.3

[M+Na-2H]-

513.99115

187.4

[M]+

493.01593

184.9

[M]-

493.01703

184.9

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

Penciclovir triphosphate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe