CID 135544014

Valomaciclovir

Structural Information

Molecular Formula
C15H24N6O4
SMILES
CC(C)[C@@H](C(=O)OCC[C@H](CN1C=NC2=C1N=C(NC2=O)N)CO)N
InChI
InChI=1S/C15H24N6O4/c1-8(2)10(16)14(24)25-4-3-9(6-22)5-21-7-18-11-12(21)19-15(17)20-13(11)23/h7-10,22H,3-6,16H2,1-2H3,(H3,17,19,20,23)/t9-,10+/m1/s1
InChIKey
ATSZELKUSAREPW-ZJUUUORDSA-N
Compound name
[(3R)-3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-4-hydroxybutyl] (2S)-2-amino-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

2
References

174
Patents

352.1859 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.19318 182.2
[M+Na]+ 375.17512 188.1
[M-H]- 351.17862 179.0
[M+NH4]+ 370.21972 190.3
[M+K]+ 391.14906 185.0
[M+H-H2O]+ 335.18316 173.3
[M+HCOO]- 397.18410 196.6
[M+CH3COO]- 411.19975 215.7
[M+Na-2H]- 373.16057 180.9
[M]+ 352.18535 183.1
[M]- 352.18645 183.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe