CID 3105789

Methyl 4-(4-ethylphenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate

Structural Information

Molecular Formula
C22H27NO3
SMILES
CCC1=CC=C(C=C1)C2C3=C(CC(CC3=O)(C)C)NC(=C2C(=O)OC)C
InChI
InChI=1S/C22H27NO3/c1-6-14-7-9-15(10-8-14)19-18(21(25)26-5)13(2)23-16-11-22(3,4)12-17(24)20(16)19/h7-10,19,23H,6,11-12H2,1-5H3
InChIKey
GQQRHQCOHLRROV-UHFFFAOYSA-N
Compound name
methyl 4-(4-ethylphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

353.1991 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.206376 186.0
[M+Na]+ 376.188318 193.6
[M-H]- 352.191824 190.8
[M+NH4]+ 371.232923 200.5
[M+K]+ 392.162258 188.6
[M+H-H2O]+ 336.196360 177.9
[M+HCOO]- 398.197301 200.1
[M+CH3COO]- 412.212951 216.5
[M+Na-2H]- 374.173766 185.5
[M]+ 353.19855142 185.9
[M]- 353.19964858 185.9
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

No patent data available for this compound.