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]+ 355.17244 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 (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.