PubChemLite - 5-fluorodeoxyuridine triphosphate (C9H14FN2O14P3)

Structural Information

Molecular Formula

SMILES

C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)F)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O

InChI

InChI=1S/C9H14FN2O14P3/c10-4-2-12(9(15)11-8(4)14)7-1-5(13)6(24-7)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h2,5-7,13H,1,3H2,(H,19,20)(H,21,22)(H,11,14,15)(H2,16,17,18)/t5-,6+,7+/m0/s1

InChIKey

YQOCUTDPKPPQGA-RRKCRQDMSA-N

Compound name

[[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

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]+	486.97148	187.9
[M+Na]+	508.95342	192.4
[M-H]-	484.95692	185.3
[M+NH4]+	503.99802	189.4
[M+K]+	524.92736	186.0
[M+H-H2O]+	468.96146	174.7
[M+HCOO]-	530.96240	215.2
[M+CH3COO]-	544.97805	221.5
[M+Na-2H]-	506.93887	189.5
[M]+	485.96365	175.5
[M]-	485.96475	175.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

486.97148

187.9

[M+Na]+

508.95342

192.4

[M-H]-

484.95692

185.3

[M+NH4]+

503.99802

189.4

[M+K]+

524.92736

186.0

[M+H-H2O]+

468.96146

174.7

[M+HCOO]-

530.96240

215.2

[M+CH3COO]-

544.97805

221.5

[M+Na-2H]-

506.93887

189.5

[M]+

485.96365

175.5

[M]-

485.96475

175.5

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

5-fluorodeoxyuridine triphosphate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe