CID 3105789

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

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]+ 354.20638 186.0
[M+Na]+ 376.18832 193.6
[M-H]- 352.19182 190.8
[M+NH4]+ 371.23292 200.5
[M+K]+ 392.16226 188.6
[M+H-H2O]+ 336.19636 177.9
[M+HCOO]- 398.19730 200.1
[M+CH3COO]- 412.21295 216.5
[M+Na-2H]- 374.17377 185.5
[M]+ 353.19855 185.9
[M]- 353.19965 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.