PubChemLite - 6076-60-4 (C31H37N3O)

Structural Information

Molecular Formula

SMILES

CC(=O)NCC1(CCN(CC1)CCCN2C3=CC=CC=C3CCC4=CC=CC=C42)C5=CC=CC=C5

InChI

InChI=1S/C31H37N3O/c1-25(35)32-24-31(28-12-3-2-4-13-28)18-22-33(23-19-31)20-9-21-34-29-14-7-5-10-26(29)16-17-27-11-6-8-15-30(27)34/h2-8,10-15H,9,16-24H2,1H3,(H,32,35)

InChIKey

KFKWZQTZBSMJOH-UHFFFAOYSA-N

Compound name

N-[[1-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-phenylpiperidin-4-yl]methyl]acetamide

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]+	468.30095	221.6
[M+Na]+	490.28289	223.2
[M-H]-	466.28639	228.6
[M+NH4]+	485.32749	229.0
[M+K]+	506.25683	218.9
[M+H-H2O]+	450.29093	208.8
[M+HCOO]-	512.29187	232.4
[M+CH3COO]-	526.30752	226.0
[M+Na-2H]-	488.26834	222.4
[M]+	467.29312	214.1
[M]-	467.29422	214.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

468.30095

221.6

[M+Na]+

490.28289

223.2

[M-H]-

466.28639

228.6

[M+NH4]+

485.32749

229.0

[M+K]+

506.25683

218.9

[M+H-H2O]+

450.29093

208.8

[M+HCOO]-

512.29187

232.4

[M+CH3COO]-

526.30752

226.0

[M+Na-2H]-

488.26834

222.4

[M]+

467.29312

214.1

[M]-

467.29422

214.1

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

6076-60-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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