PubChemLite - 5-fluorocytidine 5'-phosphate (C9H13FN3O8P)

Structural Information

Molecular Formula

SMILES

C1=C(C(=NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)N)F

InChI

InChI=1S/C9H13FN3O8P/c10-3-1-13(9(16)12-7(3)11)8-6(15)5(14)4(21-8)2-20-22(17,18)19/h1,4-6,8,14-15H,2H2,(H2,11,12,16)(H2,17,18,19)/t4-,5-,6-,8-/m1/s1

InChIKey

VLZKLBLFWAHHJM-UAKXSSHOSA-N

Compound name

[(2R,3S,4R,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen 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]+	342.04970	169.1
[M+Na]+	364.03164	176.5
[M-H]-	340.03514	167.0
[M+NH4]+	359.07624	177.5
[M+K]+	380.00558	175.7
[M+H-H2O]+	324.03968	159.1
[M+HCOO]-	386.04062	187.5
[M+CH3COO]-	400.05627	203.3
[M+Na-2H]-	362.01709	167.6
[M]+	341.04187	168.2
[M]-	341.04297	168.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

342.04970

169.1

[M+Na]+

364.03164

176.5

[M-H]-

340.03514

167.0

[M+NH4]+

359.07624

177.5

[M+K]+

380.00558

175.7

[M+H-H2O]+

324.03968

159.1

[M+HCOO]-

386.04062

187.5

[M+CH3COO]-

400.05627

203.3

[M+Na-2H]-

362.01709

167.6

[M]+

341.04187

168.2

[M]-

341.04297

168.2

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

5-fluorocytidine 5'-phosphate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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