PubChemLite - Valganciclovir (C14H22N6O5)

Structural Information

Molecular Formula

SMILES

CC(C)[C@@H](C(=O)OCC(CO)OCN1C=NC2=C1N=C(NC2=O)N)N

InChI

InChI=1S/C14H22N6O5/c1-7(2)9(15)13(23)24-4-8(3-21)25-6-20-5-17-10-11(20)18-14(16)19-12(10)22/h5,7-9,21H,3-4,6,15H2,1-2H3,(H3,16,18,19,22)/t8?,9-/m0/s1

InChIKey

WPVFJKSGQUFQAP-GKAPJAKFSA-N

Compound name

[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] (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]+	355.17244	179.4
[M+Na]+	377.15438	185.5
[M-H]-	353.15788	176.4
[M+NH4]+	372.19898	187.3
[M+K]+	393.12832	183.3
[M+H-H2O]+	337.16242	170.6
[M+HCOO]-	399.16336	194.4
[M+CH3COO]-	413.17901	215.1
[M+Na-2H]-	375.13983	178.9
[M]+	354.16461	181.4
[M]-	354.16571	181.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

355.17244

179.4

[M+Na]+

377.15438

185.5

[M-H]-

353.15788

176.4

[M+NH4]+

372.19898

187.3

[M+K]+

393.12832

183.3

[M+H-H2O]+

337.16242

170.6

[M+HCOO]-

399.16336

194.4

[M+CH3COO]-

413.17901

215.1

[M+Na-2H]-

375.13983

178.9

[M]+

354.16461

181.4

[M]-

354.16571

181.4

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

Valganciclovir

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe