PubChemLite - Capecitabine (C15H22FN3O6)

Structural Information

Molecular Formula

SMILES

CCCCCOC(=O)NC1=NC(=O)N(C=C1F)[C@H]2[C@@H]([C@@H]([C@H](O2)C)O)O

InChI

InChI=1S/C15H22FN3O6/c1-3-4-5-6-24-15(23)18-12-9(16)7-19(14(22)17-12)13-11(21)10(20)8(2)25-13/h7-8,10-11,13,20-21H,3-6H2,1-2H3,(H,17,18,22,23)/t8-,10-,11-,13-/m1/s1

InChIKey

GAGWJHPBXLXJQN-UORFTKCHSA-N

Compound name

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

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]+	360.15654	181.5
[M+Na]+	382.13848	188.7
[M-H]-	358.14198	182.9
[M+NH4]+	377.18308	190.8
[M+K]+	398.11242	186.6
[M+H-H2O]+	342.14652	172.5
[M+HCOO]-	404.14746	197.2
[M+CH3COO]-	418.16311	212.7
[M+Na-2H]-	380.12393	179.3
[M]+	359.14871	183.7
[M]-	359.14981	183.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

360.15654

181.5

[M+Na]+

382.13848

188.7

[M-H]-

358.14198

182.9

[M+NH4]+

377.18308

190.8

[M+K]+

398.11242

186.6

[M+H-H2O]+

342.14652

172.5

[M+HCOO]-

404.14746

197.2

[M+CH3COO]-

418.16311

212.7

[M+Na-2H]-

380.12393

179.3

[M]+

359.14871

183.7

[M]-

359.14981

183.7

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

Capecitabine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe