PubChemLite - Chembl506795 (C35H44N6O)

Structural Information

Molecular Formula

SMILES

CC1=NC2=CC=CC=C2N1C3C[C@H]4CC[C@@H](C3)N4CCC5(CCN(CC5)C(=NC#N)OC6CCCC6)C7=CC=CC=C7

InChI

InChI=1S/C35H44N6O/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

ZHJLSBUOHPRAQK-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-carboximidate

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]+	565.36495	227.8
[M+Na]+	587.34689	231.9
[M-H]-	563.35039	233.6
[M+NH4]+	582.39149	233.4
[M+K]+	603.32083	217.4
[M+H-H2O]+	547.35493	207.0
[M+HCOO]-	609.35587	232.6
[M+CH3COO]-	623.37152	229.6
[M+Na-2H]-	585.33234	218.4
[M]+	564.35712	216.7
[M]-	564.35822	216.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

565.36495

227.8

[M+Na]+

587.34689

231.9

[M-H]-

563.35039

233.6

[M+NH4]+

582.39149

233.4

[M+K]+

603.32083

217.4

[M+H-H2O]+

547.35493

207.0

[M+HCOO]-

609.35587

232.6

[M+CH3COO]-

623.37152

229.6

[M+Na-2H]-

585.33234

218.4

[M]+

564.35712

216.7

[M]-

564.35822

216.7

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

Chembl506795

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe