CID 6449688

11-(5-carboxypentylidene)-9-methoxy-6-methyl-5,11-dihydropyrido(4,3-c)(1)benzazepin-5(6h)-one

Structural Information

Molecular Formula
C21H22N2O4
SMILES
CN1C2=C(C=C(C=C2)OC)/C(=C/CCCCC(=O)O)/C3=C(C1=O)C=CN=C3
InChI
InChI=1S/C21H22N2O4/c1-23-19-9-8-14(27-2)12-17(19)15(6-4-3-5-7-20(24)25)18-13-22-11-10-16(18)21(23)26/h6,8-13H,3-5,7H2,1-2H3,(H,24,25)/b15-6-
InChIKey
COJCAJQWRXYOJZ-UUASQNMZSA-N
Compound name
(6Z)-6-(9-methoxy-6-methyl-5-oxopyrido[4,3-c][1]benzazepin-11-ylidene)hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

366.15796 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.16524 185.8
[M+Na]+ 389.14718 193.0
[M-H]- 365.15068 188.6
[M+NH4]+ 384.19178 196.8
[M+K]+ 405.12112 192.3
[M+H-H2O]+ 349.15522 177.8
[M+HCOO]- 411.15616 200.4
[M+CH3COO]- 425.17181 217.4
[M+Na-2H]- 387.13263 187.9
[M]+ 366.15741 186.9
[M]- 366.15851 186.9
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