CID 6438522

Kf 13218

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

1
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 178.5
[M+Na]+ 359.13662 185.5
[M-H]- 335.14012 181.1
[M+NH4]+ 354.18122 190.5
[M+K]+ 375.11056 184.0
[M+H-H2O]+ 319.14466 170.7
[M+HCOO]- 381.14560 193.3
[M+CH3COO]- 395.16125 211.4
[M+Na-2H]- 357.12207 181.7
[M]+ 336.14685 177.5
[M]- 336.14795 177.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe