PubChemLite - Ebopiprant (C30H34FN3O5S2)

Structural Information

Molecular Formula

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

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]+	600.19968	237.0
[M+Na]+	622.18162	236.4
[M-H]-	598.18512	244.1
[M+NH4]+	617.22622	238.4
[M+K]+	638.15556	231.3
[M+H-H2O]+	582.18966	227.0
[M+HCOO]-	644.19060	240.6
[M+CH3COO]-	658.20625	257.5
[M+Na-2H]-	620.16707	231.7
[M]+	599.19185	237.0
[M]-	599.19295	237.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

600.19968

237.0

[M+Na]+

622.18162

236.4

[M-H]-

598.18512

244.1

[M+NH4]+

617.22622

238.4

[M+K]+

638.15556

231.3

[M+H-H2O]+

582.18966

227.0

[M+HCOO]-

644.19060

240.6

[M+CH3COO]-

658.20625

257.5

[M+Na-2H]-

620.16707

231.7

[M]+

599.19185

237.0

[M]-

599.19295

237.0

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

Ebopiprant

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe