PubChemLite - 28275-34-5 (C28H35ClN4O)

Structural Information

Molecular Formula

SMILES

C1CCN(CC1)C2(CCN(CC2)CCCN3C4=CC=CC=C4C=CC5=C3C=C(C=C5)Cl)C(=O)N

InChI

InChI=1S/C28H35ClN4O/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/h2-3,7-12,21H,1,4-6,13-20H2,(H2,30,34)

InChIKey

YURNMXXCJHPIJU-UHFFFAOYSA-N

Compound name

1-[3-(2-chlorobenzo[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]+	479.25722	220.0
[M+Na]+	501.23916	223.4
[M-H]-	477.24266	224.9
[M+NH4]+	496.28376	226.6
[M+K]+	517.21310	218.5
[M+H-H2O]+	461.24720	205.9
[M+HCOO]-	523.24814	223.3
[M+CH3COO]-	537.26379	223.9
[M+Na-2H]-	499.22461	218.8
[M]+	478.24939	211.4
[M]-	478.25049	211.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

479.25722

220.0

[M+Na]+

501.23916

223.4

[M-H]-

477.24266

224.9

[M+NH4]+

496.28376

226.6

[M+K]+

517.21310

218.5

[M+H-H2O]+

461.24720

205.9

[M+HCOO]-

523.24814

223.3

[M+CH3COO]-

537.26379

223.9

[M+Na-2H]-

499.22461

218.8

[M]+

478.24939

211.4

[M]-

478.25049

211.4

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

28275-34-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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