PubChemLite - Chembl323454 (C27H35BrN2O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H35BrN2O2/c1-19-5-4-6-20(2)24(19)26(32)29-17-13-27(3,14-18-29)30-15-11-22(12-16-30)25(31)21-7-9-23(28)10-8-21/h4-10,22,25,31H,11-18H2,1-3H3

InChIKey

IYUGABYSRYTCQT-UHFFFAOYSA-N

Compound name

[4-[4-[(4-bromophenyl)-hydroxymethyl]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]+	499.19548	217.3
[M+Na]+	521.17742	221.4
[M-H]-	497.18092	226.0
[M+NH4]+	516.22202	225.9
[M+K]+	537.15136	209.0
[M+H-H2O]+	481.18546	213.0
[M+HCOO]-	543.18640	223.7
[M+CH3COO]-	557.20205	224.0
[M+Na-2H]-	519.16287	213.2
[M]+	498.18765	228.3
[M]-	498.18875	228.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

499.19548

217.3

[M+Na]+

521.17742

221.4

[M-H]-

497.18092

226.0

[M+NH4]+

516.22202

225.9

[M+K]+

537.15136

209.0

[M+H-H2O]+

481.18546

213.0

[M+HCOO]-

543.18640

223.7

[M+CH3COO]-

557.20205

224.0

[M+Na-2H]-

519.16287

213.2

[M]+

498.18765

228.3

[M]-

498.18875

228.3

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

Chembl323454

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe