PubChemLite - Chembl434167 (C32H31BrN2)

Structural Information

Molecular Formula

SMILES

C1CC(CC1C2=CC=CC=C2)NCCCC3=C(NC4=C3C5=CC=CC=C5C=C4)C6=CC=C(C=C6)Br

InChI

InChI=1S/C32H31BrN2/c33-26-16-12-24(13-17-26)32-29(31-28-10-5-4-9-23(28)15-19-30(31)35-32)11-6-20-34-27-18-14-25(21-27)22-7-2-1-3-8-22/h1-5,7-10,12-13,15-17,19,25,27,34-35H,6,11,14,18,20-21H2

InChIKey

OFEZZDSSTUQAKL-UHFFFAOYSA-N

Compound name

N-[3-[2-(4-bromophenyl)-3H-benzo[e]indol-1-yl]propyl]-3-phenylcyclopentan-1-amine

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]+	523.17433	228.2
[M+Na]+	545.15627	235.6
[M-H]-	521.15977	241.3
[M+NH4]+	540.20087	240.5
[M+K]+	561.13021	220.3
[M+H-H2O]+	505.16431	224.7
[M+HCOO]-	567.16525	244.0
[M+CH3COO]-	581.18090	236.6
[M+Na-2H]-	543.14172	226.2
[M]+	522.16650	243.6
[M]-	522.16760	243.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

523.17433

228.2

[M+Na]+

545.15627

235.6

[M-H]-

521.15977

241.3

[M+NH4]+

540.20087

240.5

[M+K]+

561.13021

220.3

[M+H-H2O]+

505.16431

224.7

[M+HCOO]-

567.16525

244.0

[M+CH3COO]-

581.18090

236.6

[M+Na-2H]-

543.14172

226.2

[M]+

522.16650

243.6

[M]-

522.16760

243.6

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

Chembl434167

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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