PubChemLite - Clocapramine (C28H37ClN4O)

Structural Information

Molecular Formula

SMILES

C1CCN(CC1)C2(CCN(CC2)CCCN3C4=CC=CC=C4CCC5=C3C=C(C=C5)Cl)C(=O)N

InChI

InChI=1S/C28H37ClN4O/c29-24-12-11-23-10-9-22-7-2-3-8-25(22)33(26(23)21-24)18-6-15-31-19-13-28(14-20-31,27(30)34)32-16-4-1-5-17-32/h2-3,7-8,11-12,21H,1,4-6,9-10,13-20H2,(H2,30,34)

InChIKey

QAZKXHSIKKNOHH-UHFFFAOYSA-N

Compound name

1-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-piperidin-1-ylpiperidine-4-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]+	481.27288	220.6
[M+Na]+	503.25482	223.0
[M-H]-	479.25832	225.1
[M+NH4]+	498.29942	227.0
[M+K]+	519.22876	218.1
[M+H-H2O]+	463.26286	206.4
[M+HCOO]-	525.26380	222.5
[M+CH3COO]-	539.27945	223.9
[M+Na-2H]-	501.24027	218.4
[M]+	480.26505	210.7
[M]-	480.26615	210.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

481.27288

220.6

[M+Na]+

503.25482

223.0

[M-H]-

479.25832

225.1

[M+NH4]+

498.29942

227.0

[M+K]+

519.22876

218.1

[M+H-H2O]+

463.26286

206.4

[M+HCOO]-

525.26380

222.5

[M+CH3COO]-

539.27945

223.9

[M+Na-2H]-

501.24027

218.4

[M]+

480.26505

210.7

[M]-

480.26615

210.7

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

Clocapramine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe