PubChemLite - Galocitabine (C19H22FN3O8)

Structural Information

Molecular Formula

SMILES

C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=C(C(=NC2=O)NC(=O)C3=CC(=C(C(=C3)OC)OC)OC)F)O)O

InChI

InChI=1S/C19H22FN3O8/c1-8-13(24)14(25)18(31-8)23-7-10(20)16(22-19(23)27)21-17(26)9-5-11(28-2)15(30-4)12(6-9)29-3/h5-8,13-14,18,24-25H,1-4H3,(H,21,22,26,27)/t8-,13-,14-,18-/m1/s1

InChIKey

TVYPSLDUBVTDIS-FUOMVGGVSA-N

Compound name

N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]-3,4,5-trimethoxybenzamide

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]+	440.14638	198.8
[M+Na]+	462.12832	207.2
[M-H]-	438.13182	204.6
[M+NH4]+	457.17292	204.7
[M+K]+	478.10226	205.9
[M+H-H2O]+	422.13636	188.8
[M+HCOO]-	484.13730	214.5
[M+CH3COO]-	498.15295	230.6
[M+Na-2H]-	460.11377	195.3
[M]+	439.13855	204.2
[M]-	439.13965	204.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

440.14638

198.8

[M+Na]+

462.12832

207.2

[M-H]-

438.13182

204.6

[M+NH4]+

457.17292

204.7

[M+K]+

478.10226

205.9

[M+H-H2O]+

422.13636

188.8

[M+HCOO]-

484.13730

214.5

[M+CH3COO]-

498.15295

230.6

[M+Na-2H]-

460.11377

195.3

[M]+

439.13855

204.2

[M]-

439.13965

204.2

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

Galocitabine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe