CID 2848317

Methyl 4-(2-butoxyphenyl)-2-methyl-5-oxo-7-phenyl-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

Structural Information

Molecular Formula
C28H31NO4
SMILES
CCCCOC1=CC=CC=C1C2C3=C(CC(CC3=O)C4=CC=CC=C4)NC(=C2C(=O)OC)C
InChI
InChI=1S/C28H31NO4/c1-4-5-15-33-24-14-10-9-13-21(24)26-25(28(31)32-3)18(2)29-22-16-20(17-23(30)27(22)26)19-11-7-6-8-12-19/h6-14,20,26,29H,4-5,15-17H2,1-3H3
InChIKey
KXTDPSFRKVEGGC-UHFFFAOYSA-N
Compound name
methyl 4-(2-butoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

445.2253 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.232576 212.2
[M+Na]+ 468.214518 216.6
[M-H]- 444.218024 218.9
[M+NH4]+ 463.259123 219.6
[M+K]+ 484.188458 210.4
[M+H-H2O]+ 428.222560 200.6
[M+HCOO]- 490.223501 225.3
[M+CH3COO]- 504.239151 233.0
[M+Na-2H]- 466.199966 209.5
[M]+ 445.22475142 212.0
[M]- 445.22584858 212.0
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.