PubChemLite - Chembl106790 (C30H39BrN4O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C30H39BrN4O3/c1-21-6-5-7-22(2)27(21)29(37)34-18-14-30(3,15-19-34)35-16-12-24(13-17-35)28(33-38-20-26(36)32-4)23-8-10-25(31)11-9-23/h5-11,24H,12-20H2,1-4H3,(H,32,36)/b33-28+

InChIKey

AKFKVWRGZGPBHW-PJJLUWSFSA-N

Compound name

2-[(Z)-[(4-bromophenyl)-[1-[1-(2,6-dimethylbenzoyl)-4-methylpiperidin-4-yl]piperidin-4-yl]methylidene]amino]oxy-N-methylacetamide

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]+	583.22778	232.3
[M+Na]+	605.20972	234.0
[M-H]-	581.21322	242.6
[M+NH4]+	600.25432	237.8
[M+K]+	621.18366	222.7
[M+H-H2O]+	565.21776	226.0
[M+HCOO]-	627.21870	241.8
[M+CH3COO]-	641.23435	256.4
[M+Na-2H]-	603.19517	228.4
[M]+	582.21995	245.5
[M]-	582.22105	245.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

583.22778

232.3

[M+Na]+

605.20972

234.0

[M-H]-

581.21322

242.6

[M+NH4]+

600.25432

237.8

[M+K]+

621.18366

222.7

[M+H-H2O]+

565.21776

226.0

[M+HCOO]-

627.21870

241.8

[M+CH3COO]-

641.23435

256.4

[M+Na-2H]-

603.19517

228.4

[M]+

582.21995

245.5

[M]-

582.22105

245.5

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

Chembl106790

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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