PubChemLite - Chembl109008 (C30H40BrN3O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C30H40BrN3O2/c1-21(2)36-32-28(24-9-11-26(31)12-10-24)25-13-17-34(18-14-25)30(5)15-19-33(20-16-30)29(35)27-22(3)7-6-8-23(27)4/h6-12,21,25H,13-20H2,1-5H3/b32-28+

InChIKey

XEXZQYWUVMECQG-VEWQFJOQSA-N

Compound name

[4-[4-[(Z)-C-(4-bromophenyl)-N-propan-2-yloxycarbonimidoyl]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]+	554.23768	229.5
[M+Na]+	576.21962	232.1
[M-H]-	552.22312	239.9
[M+NH4]+	571.26422	236.6
[M+K]+	592.19356	220.6
[M+H-H2O]+	536.22766	223.7
[M+HCOO]-	598.22860	237.7
[M+CH3COO]-	612.24425	250.6
[M+Na-2H]-	574.20507	224.4
[M]+	553.22985	242.7
[M]-	553.23095	242.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

554.23768

229.5

[M+Na]+

576.21962

232.1

[M-H]-

552.22312

239.9

[M+NH4]+

571.26422

236.6

[M+K]+

592.19356

220.6

[M+H-H2O]+

536.22766

223.7

[M+HCOO]-

598.22860

237.7

[M+CH3COO]-

612.24425

250.6

[M+Na-2H]-

574.20507

224.4

[M]+

553.22985

242.7

[M]-

553.23095

242.7

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

Chembl109008

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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