PubChemLite - Chembl502909 (C35H44N6S)

Structural Information

Molecular Formula

SMILES

CC1=NC2=CC=CC=C2N1C3C[C@H]4CC[C@@H](C3)N4CCC5(CCN(CC5)C(=NC#N)SC6CCCC6)C7=CC=CC=C7

InChI

InChI=1S/C35H44N6S/c1-26-38-32-13-7-8-14-33(32)41(26)30-23-28-15-16-29(24-30)40(28)22-19-35(27-9-3-2-4-10-27)17-20-39(21-18-35)34(37-25-36)42-31-11-5-6-12-31/h2-4,7-10,13-14,28-31H,5-6,11-12,15-24H2,1H3/t28-,29+,30?

InChIKey

KJMDUSOKYYLMSD-BWMKXQIXSA-N

Compound name

cyclopentyl N-cyano-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carboximidothioate

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]+	581.34212	234.0
[M+Na]+	603.32406	240.1
[M-H]-	579.32756	240.6
[M+NH4]+	598.36866	240.8
[M+K]+	619.29800	226.2
[M+H-H2O]+	563.33210	215.8
[M+HCOO]-	625.33304	235.7
[M+CH3COO]-	639.34869	236.3
[M+Na-2H]-	601.30951	224.1
[M]+	580.33429	225.3
[M]-	580.33539	225.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

581.34212

234.0

[M+Na]+

603.32406

240.1

[M-H]-

579.32756

240.6

[M+NH4]+

598.36866

240.8

[M+K]+

619.29800

226.2

[M+H-H2O]+

563.33210

215.8

[M+HCOO]-

625.33304

235.7

[M+CH3COO]-

639.34869

236.3

[M+Na-2H]-

601.30951

224.1

[M]+

580.33429

225.3

[M]-

580.33539

225.3

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

Chembl502909

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe