CID 6449690

127653-91-2

Structural Information

Molecular Formula

C₂₁H₂₂N₂O₃

SMILES

C1=CC=C2C(=C1)/C(=C\CCCCCCC(=O)O)/C3=C(C=CN=C3)C(=O)N2

InChI

InChI=1S/C21H22N2O3/c24-20(25)11-5-3-1-2-4-8-15-16-9-6-7-10-19(16)23-21(26)17-12-13-22-14-18(15)17/h6-10,12-14H,1-5,11H2,(H,23,26)(H,24,25)/b15-8+

InChIKey

ZDXACVCXNPYEBJ-OVCLIPMQSA-N

Compound name

(8E)-8-(5-oxo-6H-pyrido[4,3-c][1]benzazepin-11-ylidene)octanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 350.16306 Da
Monoisotopic Mass: 3.4
XlogP (predicted)

Profile

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]+	351.170336	183.1
[M+Na]+	373.152278	188.4
[M-H]-	349.155784	183.8
[M+NH4]+	368.196883	193.5
[M+K]+	389.126218	185.9
[M+H-H2O]+	333.160320	175.2
[M+HCOO]-	395.161261	196.2
[M+CH3COO]-	409.176911	210.8
[M+Na-2H]-	371.137726	186.0
[M]+	350.16251142	180.3
[M]-	350.16360858	180.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe