CID 145722635

Isovalganciclovir

Structural Information

Molecular Formula
C14H22N6O5
SMILES
CC(C)[C@@H](C(=O)OCC(COCN1C=NC2=C1N=C(NC2=O)N)O)N
InChI
InChI=1S/C14H22N6O5/c1-7(2)9(15)13(23)25-4-8(21)3-24-6-20-5-17-10-11(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
RNBGQKJHNTUYCU-GKAPJAKFSA-N
Compound name
[3-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-2-hydroxypropyl] (2S)-2-amino-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

354.16516 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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 (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.