PubChemLite - Eribaxaban (C24H22ClFN4O4)

Structural Information

Molecular Formula

SMILES

CO[C@@H]1C[C@@H](N(C1)C(=O)NC2=CC=C(C=C2)Cl)C(=O)NC3=C(C=C(C=C3)N4C=CC=CC4=O)F

InChI

InChI=1S/C24H22ClFN4O4/c1-34-18-13-21(30(14-18)24(33)27-16-7-5-15(25)6-8-16)23(32)28-20-10-9-17(12-19(20)26)29-11-3-2-4-22(29)31/h2-12,18,21H,13-14H2,1H3,(H,27,33)(H,28,32)/t18-,21-/m1/s1

InChIKey

QQBKAVAGLMGMHI-WIYYLYMNSA-N

Compound name

(2R,4R)-1-N-(4-chlorophenyl)-2-N-[2-fluoro-4-(2-oxopyridin-1-yl)phenyl]-4-methoxypyrrolidine-1,2-dicarboxamide

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]+	485.13863	212.7
[M+Na]+	507.12057	219.2
[M-H]-	483.12407	222.0
[M+NH4]+	502.16517	218.9
[M+K]+	523.09451	212.7
[M+H-H2O]+	467.12861	200.5
[M+HCOO]-	529.12955	227.1
[M+CH3COO]-	543.14520	239.3
[M+Na-2H]-	505.10602	209.6
[M]+	484.13080	213.7
[M]-	484.13190	213.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

485.13863

212.7

[M+Na]+

507.12057

219.2

[M-H]-

483.12407

222.0

[M+NH4]+

502.16517

218.9

[M+K]+

523.09451

212.7

[M+H-H2O]+

467.12861

200.5

[M+HCOO]-

529.12955

227.1

[M+CH3COO]-

543.14520

239.3

[M+Na-2H]-

505.10602

209.6

[M]+

484.13080

213.7

[M]-

484.13190

213.7

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

Eribaxaban

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe