PubChemLite - Cidofovir diposphate (C8H16N3O12P3)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Adduct

m/z

Predicted CCS (Å²)

[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 (Å²) per adduct calculated using CCSbase.

Cidofovir diposphate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe