PubChemLite - Valacyclovir (C13H20N6O4)

Structural Information

Molecular Formula

SMILES

CC(C)[C@@H](C(=O)OCCOCN1C=NC2=C1N=C(NC2=O)N)N

InChI

InChI=1S/C13H20N6O4/c1-7(2)8(14)12(21)23-4-3-22-6-19-5-16-9-10(19)17-13(15)18-11(9)20/h5,7-8H,3-4,6,14H2,1-2H3,(H3,15,17,18,20)/t8-/m0/s1

InChIKey

HDOVUKNUBWVHOX-QMMMGPOBSA-N

Compound name

2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl (2S)-2-amino-3-methylbutanoate

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]+	325.16188	173.1
[M+Na]+	347.14382	180.7
[M-H]-	323.14732	171.4
[M+NH4]+	342.18842	183.1
[M+K]+	363.11776	177.9
[M+H-H2O]+	307.15186	164.1
[M+HCOO]-	369.15280	190.7
[M+CH3COO]-	383.16845	210.9
[M+Na-2H]-	345.12927	174.3
[M]+	324.15405	175.7
[M]-	324.15515	175.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

325.16188

173.1

[M+Na]+

347.14382

180.7

[M-H]-

323.14732

171.4

[M+NH4]+

342.18842

183.1

[M+K]+

363.11776

177.9

[M+H-H2O]+

307.15186

164.1

[M+HCOO]-

369.15280

190.7

[M+CH3COO]-

383.16845

210.9

[M+Na-2H]-

345.12927

174.3

[M]+

324.15405

175.7

[M]-

324.15515

175.7

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

Valacyclovir

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe