PubChemLite - Chembl452913 (C34H39ClN4O2S)

Structural Information

Molecular Formula

SMILES

CC1=NC2=CC=CC=C2N1C3C[C@H]4CC[C@@H](C3)N4CCC5(CCN(CC5)C(C6=CC=C(S6)Cl)C(=O)O)C7=CC=CC=C7

InChI

InChI=1S/C34H39ClN4O2S/c1-23-36-28-9-5-6-10-29(28)39(23)27-21-25-11-12-26(22-27)38(25)20-17-34(24-7-3-2-4-8-24)15-18-37(19-16-34)32(33(40)41)30-13-14-31(35)42-30/h2-10,13-14,25-27,32H,11-12,15-22H2,1H3,(H,40,41)/t25-,26+,27?,32?

InChIKey

QBGFOGSWODCRIX-OSHOSCONSA-N

Compound name

2-(5-chlorothiophen-2-yl)-2-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]acetic acid

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]+	603.25548	239.6
[M+Na]+	625.23742	244.0
[M-H]-	601.24092	249.0
[M+NH4]+	620.28202	246.8
[M+K]+	641.21136	236.6
[M+H-H2O]+	585.24546	229.8
[M+HCOO]-	647.24640	237.9
[M+CH3COO]-	661.26205	243.5
[M+Na-2H]-	623.22287	228.6
[M]+	602.24765	240.8
[M]-	602.24875	240.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

603.25548

239.6

[M+Na]+

625.23742

244.0

[M-H]-

601.24092

249.0

[M+NH4]+

620.28202

246.8

[M+K]+

641.21136

236.6

[M+H-H2O]+

585.24546

229.8

[M+HCOO]-

647.24640

237.9

[M+CH3COO]-

661.26205

243.5

[M+Na-2H]-

623.22287

228.6

[M]+

602.24765

240.8

[M]-

602.24875

240.8

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

Chembl452913

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe