CID 6449705

Hexanoic acid, 6-(10,11-dihydro-10-methyl-11-oxo-5h-pyrido(3,4-c)(1)benzazepin-5-ylidene)-, (e)-

Structural Information

Molecular Formula
C20H20N2O3
SMILES
CN1C2=CC=CC=C2/C(=C/CCCCC(=O)O)/C3=C(C1=O)C=NC=C3
InChI
InChI=1S/C20H20N2O3/c1-22-18-9-6-5-8-16(18)14(7-3-2-4-10-19(23)24)15-11-12-21-13-17(15)20(22)25/h5-9,11-13H,2-4,10H2,1H3,(H,23,24)/b14-7+
InChIKey
UKHKHPFITHJEEB-VGOFMYFVSA-N
Compound name
(6E)-6-(6-methyl-5-oxopyrido[3,4-c][1]benzazepin-11-ylidene)hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

336.1474 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.15468 178.3
[M+Na]+ 359.13662 189.5
[M+NH4]+ 354.18122 183.8
[M+K]+ 375.11056 183.7
[M-H]- 335.14012 178.8
[M+Na-2H]- 357.12207 181.6
[M]+ 336.14685 179.9
[M]- 336.14795 179.9
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