PubChemLite - Chembl60225 (C33H40BrN3O)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=CC=C1)C)C(=O)N2CCC(CC2)(C)N3CCC(CC3)N(CC4=CC=CC=C4)C5=CC=C(C=C5)Br

InChI

InChI=1S/C33H40BrN3O/c1-25-8-7-9-26(2)31(25)32(38)35-22-18-33(3,19-23-35)36-20-16-30(17-21-36)37(24-27-10-5-4-6-11-27)29-14-12-28(34)13-15-29/h4-15,30H,16-24H2,1-3H3

InChIKey

LFWRQDJRCRSTSQ-UHFFFAOYSA-N

Compound name

[4-[4-(N-benzyl-4-bromoanilino)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]+	574.24278	237.8
[M+Na]+	596.22472	239.9
[M-H]-	572.22822	250.4
[M+NH4]+	591.26932	243.3
[M+K]+	612.19866	227.5
[M+H-H2O]+	556.23276	230.2
[M+HCOO]-	618.23370	246.4
[M+CH3COO]-	632.24935	243.0
[M+Na-2H]-	594.21017	233.6
[M]+	573.23495	248.7
[M]-	573.23605	248.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

574.24278

237.8

[M+Na]+

596.22472

239.9

[M-H]-

572.22822

250.4

[M+NH4]+

591.26932

243.3

[M+K]+

612.19866

227.5

[M+H-H2O]+

556.23276

230.2

[M+HCOO]-

618.23370

246.4

[M+CH3COO]-

632.24935

243.0

[M+Na-2H]-

594.21017

233.6

[M]+

573.23495

248.7

[M]-

573.23605

248.7

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

Chembl60225

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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