CID 6449690

8-(5,6-dihydro-5-oxo-11h-pyrido(4,3-c)(1)benzazepin-11-ylidene)octanoic acid

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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.17034 183.1
[M+Na]+ 373.15228 188.4
[M-H]- 349.15578 183.8
[M+NH4]+ 368.19688 193.5
[M+K]+ 389.12622 185.9
[M+H-H2O]+ 333.16032 175.2
[M+HCOO]- 395.16126 196.2
[M+CH3COO]- 409.17691 210.8
[M+Na-2H]- 371.13773 186.0
[M]+ 350.16251 180.3
[M]- 350.16361 180.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe