PubChemLite - Chembl418997 (C31H42BrN3O2)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=CC=C1)C)C(=O)N2CCC(CC2)(C)N3CCC(CC3)/C(=N/OC(C)(C)C)/C4=CC=C(C=C4)Br

InChI

InChI=1S/C31H42BrN3O2/c1-22-8-7-9-23(2)27(22)29(36)34-20-16-31(6,17-21-34)35-18-14-25(15-19-35)28(33-37-30(3,4)5)24-10-12-26(32)13-11-24/h7-13,25H,14-21H2,1-6H3/b33-28+

InChIKey

RYDCEMWPUOVZIA-PJJLUWSFSA-N

Compound name

[4-[4-[(Z)-C-(4-bromophenyl)-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,6-dimethylphenyl)methanone

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]+	568.25331	233.8
[M+Na]+	590.23525	236.8
[M-H]-	566.23875	244.4
[M+NH4]+	585.27985	240.7
[M+K]+	606.20919	225.2
[M+H-H2O]+	550.24329	228.3
[M+HCOO]-	612.24423	241.2
[M+CH3COO]-	626.25988	252.4
[M+Na-2H]-	588.22070	230.4
[M]+	567.24548	247.4
[M]-	567.24658	247.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

568.25331

233.8

[M+Na]+

590.23525

236.8

[M-H]-

566.23875

244.4

[M+NH4]+

585.27985

240.7

[M+K]+

606.20919

225.2

[M+H-H2O]+

550.24329

228.3

[M+HCOO]-

612.24423

241.2

[M+CH3COO]-

626.25988

252.4

[M+Na-2H]-

588.22070

230.4

[M]+

567.24548

247.4

[M]-

567.24658

247.4

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

Chembl418997

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe