PubChemLite - Mericitabine (C18H26FN3O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C18H26FN3O6/c1-9(2)14(23)26-8-11-13(28-15(24)10(3)4)18(5,19)16(27-11)22-7-6-12(20)21-17(22)25/h6-7,9-11,13,16H,8H2,1-5H3,(H2,20,21,25)/t11-,13-,16-,18-/m1/s1

InChIKey

MLESJYFEMSJZLZ-MAAOGQSESA-N

Compound name

[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-4-methyl-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]+	400.18785	189.4
[M+Na]+	422.16979	195.9
[M-H]-	398.17329	192.9
[M+NH4]+	417.21439	199.8
[M+K]+	438.14373	196.2
[M+H-H2O]+	382.17783	181.5
[M+HCOO]-	444.17877	203.9
[M+CH3COO]-	458.19442	225.8
[M+Na-2H]-	420.15524	184.9
[M]+	399.18002	193.1
[M]-	399.18112	193.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

400.18785

189.4

[M+Na]+

422.16979

195.9

[M-H]-

398.17329

192.9

[M+NH4]+

417.21439

199.8

[M+K]+

438.14373

196.2

[M+H-H2O]+

382.17783

181.5

[M+HCOO]-

444.17877

203.9

[M+CH3COO]-

458.19442

225.8

[M+Na-2H]-

420.15524

184.9

[M]+

399.18002

193.1

[M]-

399.18112

193.1

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

Mericitabine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe