CID 501655

Cidofovir diposphate

Structural Information

Molecular Formula
C8H16N3O12P3
SMILES
C1=CN(C(=O)N=C1N)C[C@@H](CO)OCP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChI
InChI=1S/C8H16N3O12P3/c9-7-1-2-11(8(13)10-7)3-6(4-12)21-5-24(14,15)22-26(19,20)23-25(16,17)18/h1-2,6,12H,3-5H2,(H,14,15)(H,19,20)(H2,9,10,13)(H2,16,17,18)/t6-/m0/s1
InChIKey
FBSIEHDOPYOBJD-LURJTMIESA-N
Compound name
[(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

438.9947 Da
Monoisotopic Mass

-5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.00198 179.4
[M+Na]+ 461.98392 183.0
[M-H]- 437.98742 185.4
[M+NH4]+ 457.02852 181.0
[M+K]+ 477.95786 167.2
[M+H-H2O]+ 421.99196 153.5
[M+HCOO]- 483.99290 197.6
[M+CH3COO]- 498.00855 217.7
[M+Na-2H]- 459.96937 164.0
[M]+ 438.99415 174.0
[M]- 438.99525 174.0
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.