CID 2829359

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

Structural Information

Molecular Formula
C23H29NO5
SMILES
CCOC(=O)C1=C(NC2=C(C1C3=CC(=C(C=C3)OC)OC)C(=O)CC(C2)(C)C)C
InChI
InChI=1S/C23H29NO5/c1-7-29-22(26)19-13(2)24-15-11-23(3,4)12-16(25)21(15)20(19)14-8-9-17(27-5)18(10-14)28-6/h8-10,20,24H,7,11-12H2,1-6H3
InChIKey
AGYGSGDDSUUXGN-UHFFFAOYSA-N
Compound name
ethyl 4-(3,4-dimethoxyphenyl)-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

399.20456 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.21184 195.7
[M+Na]+ 422.19378 203.2
[M-H]- 398.19728 200.6
[M+NH4]+ 417.23838 208.3
[M+K]+ 438.16772 199.7
[M+H-H2O]+ 382.20182 187.3
[M+HCOO]- 444.20276 209.6
[M+CH3COO]- 458.21841 225.2
[M+Na-2H]- 420.17923 194.5
[M]+ 399.20401 199.3
[M]- 399.20511 199.3
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

No patent data available for this compound.