CID 122522051

Ebopiprant

Structural Information

Molecular Formula
C30H34FN3O5S2
SMILES
CC(C)[C@@H](C(=O)OCC[C@@H](C1=CC=C(C=C1)F)NC(=O)[C@H]2N(CCS2)S(=O)(=O)C3=CC=C(C=C3)C4=CC=CC=C4)N
InChI
InChI=1S/C30H34FN3O5S2/c1-20(2)27(32)30(36)39-18-16-26(23-8-12-24(31)13-9-23)33-28(35)29-34(17-19-40-29)41(37,38)25-14-10-22(11-15-25)21-6-4-3-5-7-21/h3-15,20,26-27,29H,16-19,32H2,1-2H3,(H,33,35)/t26-,27-,29-/m0/s1
InChIKey
UUIBKACUTXYSAK-YCVJPRETSA-N
Compound name
[(3S)-3-(4-fluorophenyl)-3-[[(2S)-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carbonyl]amino]propyl] (2S)-2-amino-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

42
Patents

599.1924 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 600.19968 229.3
[M+Na]+ 622.18162 234.7
[M+NH4]+ 617.22622 231.9
[M+K]+ 638.15556 229.9
[M-H]- 598.18512 232.2
[M+Na-2H]- 620.16707 235.1
[M]+ 599.19185 231.2
[M]- 599.19295 231.2
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