PubChemLite - Chembl331140 (C29H38BrN3O2)

Structural Information

Molecular Formula

SMILES

CCO/N=C(\C1CCN(CC1)C2(CCN(CC2)C(=O)C3=C(C=CC=C3C)C)C)/C4=CC=C(C=C4)Br

InChI

InChI=1S/C29H38BrN3O2/c1-5-35-31-27(23-9-11-25(30)12-10-23)24-13-17-33(18-14-24)29(4)15-19-32(20-16-29)28(34)26-21(2)7-6-8-22(26)3/h6-12,24H,5,13-20H2,1-4H3/b31-27-

InChIKey

KFNRGFZWGOCXDB-QVTSOHHYSA-N

Compound name

[4-[4-[(E)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]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]+	540.22198	226.3
[M+Na]+	562.20392	229.7
[M-H]-	538.20742	236.9
[M+NH4]+	557.24852	234.1
[M+K]+	578.17786	217.7
[M+H-H2O]+	522.21196	220.3
[M+HCOO]-	584.21290	235.8
[M+CH3COO]-	598.22855	247.2
[M+Na-2H]-	560.18937	222.6
[M]+	539.21415	239.7
[M]-	539.21525	239.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

540.22198

226.3

[M+Na]+

562.20392

229.7

[M-H]-

538.20742

236.9

[M+NH4]+

557.24852

234.1

[M+K]+

578.17786

217.7

[M+H-H2O]+

522.21196

220.3

[M+HCOO]-

584.21290

235.8

[M+CH3COO]-

598.22855

247.2

[M+Na-2H]-

560.18937

222.6

[M]+

539.21415

239.7

[M]-

539.21525

239.7

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

Chembl331140

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe