PubChemLite - Chembl2111747 (C28H36BrN3O2)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=CC=C1)C)C(=O)N2CCC(CC2)(C)N3CCC(CC3)C(=NOC)C4=CC=C(C=C4)Br

InChI

InChI=1S/C28H36BrN3O2/c1-20-6-5-7-21(2)25(20)27(33)31-18-14-28(3,15-19-31)32-16-12-23(13-17-32)26(30-34-4)22-8-10-24(29)11-9-22/h5-11,23H,12-19H2,1-4H3

InChIKey

VCJCJIKWNXQAAJ-UHFFFAOYSA-N

Compound name

[4-[4-[C-(4-bromophenyl)-N-methoxycarbonimidoyl]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]+	526.20638	222.1
[M+Na]+	548.18832	226.0
[M-H]-	524.19182	233.0
[M+NH4]+	543.23292	230.5
[M+K]+	564.16226	214.2
[M+H-H2O]+	508.19636	216.4
[M+HCOO]-	570.19730	232.0
[M+CH3COO]-	584.21295	244.5
[M+Na-2H]-	546.17377	218.9
[M]+	525.19855	235.3
[M]-	525.19965	235.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

526.20638

222.1

[M+Na]+

548.18832

226.0

[M-H]-

524.19182

233.0

[M+NH4]+

543.23292

230.5

[M+K]+

564.16226

214.2

[M+H-H2O]+

508.19636

216.4

[M+HCOO]-

570.19730

232.0

[M+CH3COO]-

584.21295

244.5

[M+Na-2H]-

546.17377

218.9

[M]+

525.19855

235.3

[M]-

525.19965

235.3

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

Chembl2111747

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe