PubChemLite - 27229-21-6 (C25H33ClN4O)

Structural Information

Molecular Formula

SMILES

CN(C)C1(CCN(CC1)CCCN2C3=CC=CC=C3CCC4=C2C=C(C=C4)Cl)C(=O)N

InChI

InChI=1S/C25H33ClN4O/c1-28(2)25(24(27)31)12-16-29(17-13-25)14-5-15-30-22-7-4-3-6-19(22)8-9-20-10-11-21(26)18-23(20)30/h3-4,6-7,10-11,18H,5,8-9,12-17H2,1-2H3,(H2,27,31)

InChIKey

YRHVLGVJEWLMLK-UHFFFAOYSA-N

Compound name

1-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-(dimethylamino)piperidine-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]+	441.24156	208.0
[M+Na]+	463.22350	212.6
[M-H]-	439.22700	213.7
[M+NH4]+	458.26810	218.6
[M+K]+	479.19744	210.3
[M+H-H2O]+	423.23154	197.0
[M+HCOO]-	485.23248	216.7
[M+CH3COO]-	499.24813	214.4
[M+Na-2H]-	461.20895	208.3
[M]+	440.23373	203.9
[M]-	440.23483	203.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

441.24156

208.0

[M+Na]+

463.22350

212.6

[M-H]-

439.22700

213.7

[M+NH4]+

458.26810

218.6

[M+K]+

479.19744

210.3

[M+H-H2O]+

423.23154

197.0

[M+HCOO]-

485.23248

216.7

[M+CH3COO]-

499.24813

214.4

[M+Na-2H]-

461.20895

208.3

[M]+

440.23373

203.9

[M]-

440.23483

203.9

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

27229-21-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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