CID 2829289

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

Structural Information

Molecular Formula
C21H25NO4
SMILES
CCOC(=O)C1=C(NC2=C(C1C3=CC=C(C=C3)O)C(=O)CC(C2)(C)C)C
InChI
InChI=1S/C21H25NO4/c1-5-26-20(25)17-12(2)22-15-10-21(3,4)11-16(24)19(15)18(17)13-6-8-14(23)9-7-13/h6-9,18,22-23H,5,10-11H2,1-4H3
InChIKey
GFDTWMMIHOBFFQ-UHFFFAOYSA-N
Compound name
ethyl 4-(4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

355.17834 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.18562 185.4
[M+Na]+ 378.16756 192.7
[M-H]- 354.17106 188.9
[M+NH4]+ 373.21216 199.0
[M+K]+ 394.14150 187.9
[M+H-H2O]+ 338.17560 177.6
[M+HCOO]- 400.17654 198.4
[M+CH3COO]- 414.19219 213.5
[M+Na-2H]- 376.15301 185.1
[M]+ 355.17779 184.6
[M]- 355.17889 184.6
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.