PubChemLite - Chembl293882 (C31H35N2O)

Structural Information

Molecular Formula

SMILES

C[N+]1(CCCCCC1)CC2=CC=C(C=C2)NC(=O)C3=CC4=C(CC3)C=CC(=C4)C5=CC=CC=C5

InChI

InChI=1S/C31H34N2O/c1-33(19-7-2-3-8-20-33)23-24-11-17-30(18-12-24)32-31(34)28-16-14-26-13-15-27(21-29(26)22-28)25-9-5-4-6-10-25/h4-6,9-13,15,17-18,21-22H,2-3,7-8,14,16,19-20,23H2,1H3/p+1

InChIKey

LASDXRKNUJXDEG-UHFFFAOYSA-O

Compound name

N-[4-[(1-methylazepan-1-ium-1-yl)methyl]phenyl]-7-phenyl-3,4-dihydronaphthalene-2-carboxamide

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]+	452.28221	222.5
[M+Na]+	474.26415	223.2
[M-H]-	450.26765	232.9
[M+NH4]+	469.30875	230.2
[M+K]+	490.23809	214.2
[M+H-H2O]+	434.27219	213.1
[M+HCOO]-	496.27313	235.2
[M+CH3COO]-	510.28878	227.2
[M+Na-2H]-	472.24960	223.8
[M]+	451.27438	211.7
[M]-	451.27548	211.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

452.28221

222.5

[M+Na]+

474.26415

223.2

[M-H]-

450.26765

232.9

[M+NH4]+

469.30875

230.2

[M+K]+

490.23809

214.2

[M+H-H2O]+

434.27219

213.1

[M+HCOO]-

496.27313

235.2

[M+CH3COO]-

510.28878

227.2

[M+Na-2H]-

472.24960

223.8

[M]+

451.27438

211.7

[M]-

451.27548

211.7

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

Chembl293882

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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