CID 6449687

6-(5,6-dihydro-7-methyl-5-oxo-11h-pyrido(4,3-c)(1)benzapin-11-ylidene)hexanoic acid

Structural Information

Molecular Formula
C20H20N2O3
SMILES
CC1=C2C(=CC=C1)/C(=C\CCCCC(=O)O)/C3=C(C=CN=C3)C(=O)N2
InChI
InChI=1S/C20H20N2O3/c1-13-6-5-8-15-14(7-3-2-4-9-18(23)24)17-12-21-11-10-16(17)20(25)22-19(13)15/h5-8,10-12H,2-4,9H2,1H3,(H,22,25)(H,23,24)/b14-7+
InChIKey
ZTUJCPIQNWYKHH-VGOFMYFVSA-N
Compound name
(6E)-6-(7-methyl-5-oxo-6H-pyrido[4,3-c][1]benzazepin-11-ylidene)hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

336.1474 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.15468 179.1
[M+Na]+ 359.13662 185.7
[M-H]- 335.14012 180.4
[M+NH4]+ 354.18122 190.4
[M+K]+ 375.11056 183.6
[M+H-H2O]+ 319.14466 171.6
[M+HCOO]- 381.14560 192.5
[M+CH3COO]- 395.16125 209.2
[M+Na-2H]- 357.12207 181.8
[M]+ 336.14685 176.4
[M]- 336.14795 176.4
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