PubChemLite - Lumicitabine (C18H25ClFN3O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C18H25ClFN3O6/c1-9(2)15(24)27-8-18(7-19)13(28-16(25)10(3)4)12(20)14(29-18)23-6-5-11(21)22-17(23)26/h5-6,9-10,12-14H,7-8H2,1-4H3,(H2,21,22,26)/t12-,13+,14-,18-/m1/s1

InChIKey

MJVKYGMNSQJLIN-KYZVSKTDSA-N

Compound name

[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate

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]+	434.14888	193.8
[M+Na]+	456.13082	201.0
[M-H]-	432.13432	197.3
[M+NH4]+	451.17542	203.8
[M+K]+	472.10476	199.6
[M+H-H2O]+	416.13886	186.6
[M+HCOO]-	478.13980	204.0
[M+CH3COO]-	492.15545	229.2
[M+Na-2H]-	454.11627	189.1
[M]+	433.14105	199.6
[M]-	433.14215	199.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

434.14888

193.8

[M+Na]+

456.13082

201.0

[M-H]-

432.13432

197.3

[M+NH4]+

451.17542

203.8

[M+K]+

472.10476

199.6

[M+H-H2O]+

416.13886

186.6

[M+HCOO]-

478.13980

204.0

[M+CH3COO]-

492.15545

229.2

[M+Na-2H]-

454.11627

189.1

[M]+

433.14105

199.6

[M]-

433.14215

199.6

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

Lumicitabine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe