PubChemLite - Chembl93168 (C29H31BrN2O)

Structural Information

Molecular Formula

SMILES

C1CN(CCC1C2=CC=CC=C2)C[C@H]3CN(C[C@@H]3C4=CC=CC=C4)C(=O)C5=CC=CC=C5Br

InChI

InChI=1S/C29H31BrN2O/c30-28-14-8-7-13-26(28)29(33)32-20-25(27(21-32)24-11-5-2-6-12-24)19-31-17-15-23(16-18-31)22-9-3-1-4-10-22/h1-14,23,25,27H,15-21H2/t25-,27+/m0/s1

InChIKey

ABBUEGRTOFDVBQ-AHKZPQOWSA-N

Compound name

(2-bromophenyl)-[(3S,4S)-3-phenyl-4-[(4-phenylpiperidin-1-yl)methyl]pyrrolidin-1-yl]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]+	503.16928	221.8
[M+Na]+	525.15122	226.0
[M-H]-	501.15472	234.5
[M+NH4]+	520.19582	230.0
[M+K]+	541.12516	212.5
[M+H-H2O]+	485.15926	216.6
[M+HCOO]-	547.16020	232.8
[M+CH3COO]-	561.17585	229.0
[M+Na-2H]-	523.13667	217.1
[M]+	502.16145	232.7
[M]-	502.16255	232.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

503.16928

221.8

[M+Na]+

525.15122

226.0

[M-H]-

501.15472

234.5

[M+NH4]+

520.19582

230.0

[M+K]+

541.12516

212.5

[M+H-H2O]+

485.15926

216.6

[M+HCOO]-

547.16020

232.8

[M+CH3COO]-

561.17585

229.0

[M+Na-2H]-

523.13667

217.1

[M]+

502.16145

232.7

[M]-

502.16255

232.7

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

Chembl93168

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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