PubChemLite - Chembl492960 (C31H39N7)

Structural Information

Molecular Formula

SMILES

CC1=NC2=CC=CC=C2N1C3C[C@H]4CC[C@@H](C3)N4CCC5(CCN(CC5)C(=NC)NC#N)C6=CC=CC=C6

InChI

InChI=1S/C31H39N7/c1-23-35-28-10-6-7-11-29(28)38(23)27-20-25-12-13-26(21-27)37(25)19-16-31(24-8-4-3-5-9-24)14-17-36(18-15-31)30(33-2)34-22-32/h3-11,25-27H,12-21H2,1-2H3,(H,33,34)/t25-,26+,27?

InChIKey

ATINLGULZVKYSO-ZVBBVAIHSA-N

Compound name

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

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]+	510.33398	219.9
[M+Na]+	532.31592	225.5
[M-H]-	508.31942	223.6
[M+NH4]+	527.36052	226.3
[M+K]+	548.28986	211.9
[M+H-H2O]+	492.32396	199.3
[M+HCOO]-	554.32490	227.3
[M+CH3COO]-	568.34055	222.7
[M+Na-2H]-	530.30137	216.0
[M]+	509.32615	209.8
[M]-	509.32725	209.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

510.33398

219.9

[M+Na]+

532.31592

225.5

[M-H]-

508.31942

223.6

[M+NH4]+

527.36052

226.3

[M+K]+

548.28986

211.9

[M+H-H2O]+

492.32396

199.3

[M+HCOO]-

554.32490

227.3

[M+CH3COO]-

568.34055

222.7

[M+Na-2H]-

530.30137

216.0

[M]+

509.32615

209.8

[M]-

509.32725

209.8

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

Chembl492960

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe