PubChemLite - Chembl106573 (C33H38BrN3O2)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=CC=C1)C)C(=O)N2CCC(CC2)(C)N3CCC(CC3)/C(=N/OC4=CC=CC=C4)/C5=CC=C(C=C5)Br

InChI

InChI=1S/C33H38BrN3O2/c1-24-8-7-9-25(2)30(24)32(38)36-22-18-33(3,19-23-36)37-20-16-27(17-21-37)31(26-12-14-28(34)15-13-26)35-39-29-10-5-4-6-11-29/h4-15,27H,16-23H2,1-3H3/b35-31+

InChIKey

YPMFIWOXCFWBQO-JSLDZMDGSA-N

Compound name

[4-[4-[(Z)-C-(4-bromophenyl)-N-phenoxycarbonimidoyl]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]+	588.22198	239.2
[M+Na]+	610.20392	241.4
[M-H]-	586.20742	251.9
[M+NH4]+	605.24852	244.1
[M+K]+	626.17786	229.3
[M+H-H2O]+	570.21196	231.6
[M+HCOO]-	632.21290	248.1
[M+CH3COO]-	646.22855	244.4
[M+Na-2H]-	608.18937	235.3
[M]+	587.21415	250.7
[M]-	587.21525	250.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

588.22198

239.2

[M+Na]+

610.20392

241.4

[M-H]-

586.20742

251.9

[M+NH4]+

605.24852

244.1

[M+K]+

626.17786

229.3

[M+H-H2O]+

570.21196

231.6

[M+HCOO]-

632.21290

248.1

[M+CH3COO]-

646.22855

244.4

[M+Na-2H]-

608.18937

235.3

[M]+

587.21415

250.7

[M]-

587.21525

250.7

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

Chembl106573

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe