PubChemLite - 2'-deoxy-2',2'-difluorocytidine 5'-ethylenediphosphonate (C11H17F2N3O9P2)

Structural Information

Molecular Formula

SMILES

C1=CN(C(=O)N=C1N)[C@H]2C([C@@H]([C@H](O2)COP(=O)(CCP(=O)(O)O)O)O)(F)F

InChI

InChI=1S/C11H17F2N3O9P2/c12-11(13)8(17)6(5-24-27(22,23)4-3-26(19,20)21)25-9(11)16-2-1-7(14)15-10(16)18/h1-2,6,8-9,17H,3-5H2,(H,22,23)(H2,14,15,18)(H2,19,20,21)/t6-,8-,9-/m1/s1

InChIKey

QJUDSIBUZDYPJX-FTLITQJKSA-N

Compound name

2-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]ethylphosphonic 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]+	436.04808	188.0
[M+Na]+	458.03002	193.3
[M-H]-	434.03352	183.0
[M+NH4]+	453.07462	194.4
[M+K]+	474.00396	193.8
[M+H-H2O]+	418.03806	176.0
[M+HCOO]-	480.03900	208.1
[M+CH3COO]-	494.05465	219.3
[M+Na-2H]-	456.01547	187.9
[M]+	435.04025	187.2
[M]-	435.04135	187.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

436.04808

188.0

[M+Na]+

458.03002

193.3

[M-H]-

434.03352

183.0

[M+NH4]+

453.07462

194.4

[M+K]+

474.00396

193.8

[M+H-H2O]+

418.03806

176.0

[M+HCOO]-

480.03900

208.1

[M+CH3COO]-

494.05465

219.3

[M+Na-2H]-

456.01547

187.9

[M]+

435.04025

187.2

[M]-

435.04135

187.2

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

2'-deoxy-2',2'-difluorocytidine 5'-ethylenediphosphonate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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