CID 11634458

Eribaxaban

Structural Information

Molecular Formula
C24H22ClFN4O4
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

compound 2d structure
3
Annotation Hits

11
References

694
Patents

484.13135 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 485.13863 212.8
[M+Na]+ 507.12057 224.9
[M+NH4]+ 502.16517 217.0
[M+K]+ 523.09451 220.1
[M-H]- 483.12407 217.5
[M+Na-2H]- 505.10602 219.9
[M]+ 484.13080 215.7
[M]- 484.13190 215.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe