PubChemLite - Chembl524001 (C31H38N6O)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C31H38N6O/c1-23-34-28-10-6-7-11-29(28)37(23)27-20-25-12-13-26(21-27)36(25)19-16-31(24-8-4-3-5-9-24)14-17-35(18-15-31)30(38-2)33-22-32/h3-11,25-27H,12-21H2,1-2H3/t25-,26+,27?

InChIKey

BIPSHORDJPUBNF-ZVBBVAIHSA-N

Compound name

methyl 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]+	511.31798	220.8
[M+Na]+	533.29992	227.0
[M-H]-	509.30342	224.6
[M+NH4]+	528.34452	227.4
[M+K]+	549.27386	213.6
[M+H-H2O]+	493.30796	200.1
[M+HCOO]-	555.30890	227.3
[M+CH3COO]-	569.32455	223.9
[M+Na-2H]-	531.28537	216.0
[M]+	510.31015	212.2
[M]-	510.31125	212.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

511.31798

220.8

[M+Na]+

533.29992

227.0

[M-H]-

509.30342

224.6

[M+NH4]+

528.34452

227.4

[M+K]+

549.27386

213.6

[M+H-H2O]+

493.30796

200.1

[M+HCOO]-

555.30890

227.3

[M+CH3COO]-

569.32455

223.9

[M+Na-2H]-

531.28537

216.0

[M]+

510.31015

212.2

[M]-

510.31125

212.2

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

Chembl524001

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe