PubChemLite - Chembl508250 (C34H43N7O)

Structural Information

Molecular Formula

SMILES

CC1=NC2=CC=CC=C2N1C3C[C@H]4CC[C@@H](C3)N4CCC5(CCN(CC5)C(=NC#N)N6CCOCC6)C7=CC=CC=C7

InChI

InChI=1S/C34H43N7O/c1-26-37-31-9-5-6-10-32(31)41(26)30-23-28-11-12-29(24-30)40(28)18-15-34(27-7-3-2-4-8-27)13-16-38(17-14-34)33(36-25-35)39-19-21-42-22-20-39/h2-10,28-30H,11-24H2,1H3/t28-,29+,30?

InChIKey

NQXSIRJUWDUUDB-BWMKXQIXSA-N

Compound name

[[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-morpholin-4-ylmethylidene]cyanamide

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]+	566.36018	224.7
[M+Na]+	588.34212	228.4
[M-H]-	564.34562	228.4
[M+NH4]+	583.38672	225.8
[M+K]+	604.31606	214.9
[M+H-H2O]+	548.35016	201.9
[M+HCOO]-	610.35110	225.4
[M+CH3COO]-	624.36675	225.4
[M+Na-2H]-	586.32757	217.5
[M]+	565.35235	211.8
[M]-	565.35345	211.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

566.36018

224.7

[M+Na]+

588.34212

228.4

[M-H]-

564.34562

228.4

[M+NH4]+

583.38672

225.8

[M+K]+

604.31606

214.9

[M+H-H2O]+

548.35016

201.9

[M+HCOO]-

610.35110

225.4

[M+CH3COO]-

624.36675

225.4

[M+Na-2H]-

586.32757

217.5

[M]+

565.35235

211.8

[M]-

565.35345

211.8

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

Chembl508250

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe