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]+	355.172436	179.4
[M+Na]+	377.154378	185.5
[M-H]-	353.157884	176.4
[M+NH4]+	372.198983	187.3
[M+K]+	393.128318	183.3
[M+H-H2O]+	337.162420	170.6
[M+HCOO]-	399.163361	194.4
[M+CH3COO]-	413.179011	215.1
[M+Na-2H]-	375.139826	178.9
[M]+	354.16461142	181.4
[M]-	354.16570858	181.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

355.172436

179.4

[M+Na]+

377.154378

185.5

[M-H]-

353.157884

176.4

[M+NH4]+

372.198983

187.3

[M+K]+

393.128318

183.3

[M+H-H2O]+

337.162420

170.6

[M+HCOO]-

399.163361

194.4

[M+CH3COO]-

413.179011

215.1

[M+Na-2H]-

375.139826

178.9

[M]+

354.16461142

181.4

[M]-

354.16570858

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