CID 135398740

Ganciclovir

Structural Information

Molecular Formula
C9H13N5O4
SMILES
C1=NC2=C(N1COC(CO)CO)N=C(NC2=O)N
InChI
InChI=1S/C9H13N5O4/c10-9-12-7-6(8(17)13-9)11-3-14(7)4-18-5(1-15)2-16/h3,5,15-16H,1-2,4H2,(H3,10,12,13,17)
InChIKey
IRSCQMHQWWYFCW-UHFFFAOYSA-N
Compound name
2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

8272
References

103998
Patents

255.09676 Da
Monoisotopic Mass

-2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.104036 153.3
[M+Na]+ 278.085978 163.0
[M-H]- 254.089484 149.6
[M+NH4]+ 273.130583 165.4
[M+K]+ 294.059918 159.0
[M+H-H2O]+ 238.094020 145.3
[M+HCOO]- 300.094961 170.5
[M+CH3COO]- 314.110611 189.3
[M+Na-2H]- 276.071426 158.0
[M]+ 255.09621142 154.6
[M]- 255.09730858 154.6
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