CID 135434164

Ganciclovir-diphosphate

Structural Information

Molecular Formula
C9H15N5O10P2
SMILES
C1=NC2=C(N1COC(CO)COP(=O)(O)OP(=O)(O)O)N=C(NC2=O)N
InChI
InChI=1S/C9H15N5O10P2/c10-9-12-7-6(8(16)13-9)11-3-14(7)4-22-5(1-15)2-23-26(20,21)24-25(17,18)19/h3,5,15H,1-2,4H2,(H,20,21)(H2,17,18,19)(H3,10,12,13,16)
InChIKey
HRWVWVURXIFFMY-UHFFFAOYSA-N
Compound name
[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] phosphono hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

415.02942 Da
Monoisotopic Mass

-4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.03670 182.5
[M+Na]+ 438.01864 186.5
[M-H]- 414.02214 174.1
[M+NH4]+ 433.06324 186.1
[M+K]+ 453.99258 187.5
[M+H-H2O]+ 398.02668 170.4
[M+HCOO]- 460.02762 203.5
[M+CH3COO]- 474.04327 213.5
[M+Na-2H]- 436.00409 185.0
[M]+ 415.02887 185.7
[M]- 415.02997 185.7
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