PubChemLite - Epz031686 (C26H34ClF3N4O4S)

Structural Information

Molecular Formula

SMILES

C1C[C@H]2CC(C[C@@H]1N2S(=O)(=O)CC3CCN(CC3)CCCC(F)(F)F)NC(=O)C4=C(C=C5C(=C4)CC(=O)N5)Cl

InChI

InChI=1S/C26H34ClF3N4O4S/c27-22-14-23-17(11-24(35)32-23)10-21(22)25(36)31-18-12-19-2-3-20(13-18)34(19)39(37,38)15-16-4-8-33(9-5-16)7-1-6-26(28,29)30/h10,14,16,18-20H,1-9,11-13,15H2,(H,31,36)(H,32,35)/t18?,19-,20+

InChIKey

OTEIUEJPHNOGBG-IHWFROFDSA-N

Compound name

6-chloro-2-oxo-N-[(1S,5R)-8-[[1-(4,4,4-trifluorobutyl)piperidin-4-yl]methylsulfonyl]-8-azabicyclo[3.2.1]octan-3-yl]-1,3-dihydroindole-5-carboxamide

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]+	591.20143	235.7
[M+Na]+	613.18337	238.3
[M-H]-	589.18687	234.8
[M+NH4]+	608.22797	241.1
[M+K]+	629.15731	231.3
[M+H-H2O]+	573.19141	227.3
[M+HCOO]-	635.19235	227.5
[M+CH3COO]-	649.20800	251.4
[M+Na-2H]-	611.16882	229.6
[M]+	590.19360	231.5
[M]-	590.19470	231.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

591.20143

235.7

[M+Na]+

613.18337

238.3

[M-H]-

589.18687

234.8

[M+NH4]+

608.22797

241.1

[M+K]+

629.15731

231.3

[M+H-H2O]+

573.19141

227.3

[M+HCOO]-

635.19235

227.5

[M+CH3COO]-

649.20800

251.4

[M+Na-2H]-

611.16882

229.6

[M]+

590.19360

231.5

[M]-

590.19470

231.5

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

Epz031686

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe