CID 24212661

853316-55-9

Structural Information

Molecular Formula
C28H30ClNO4
SMILES
CCOC(=O)C1=C(NC2=C(C1C3=CC(=CC=C3)OCC4=CC=C(C=C4)Cl)C(=O)CC(C2)(C)C)C
InChI
InChI=1S/C28H30ClNO4/c1-5-33-27(32)24-17(2)30-22-14-28(3,4)15-23(31)26(22)25(24)19-7-6-8-21(13-19)34-16-18-9-11-20(29)12-10-18/h6-13,25,30H,5,14-16H2,1-4H3
InChIKey
UGVXLHJHDIXRMQ-UHFFFAOYSA-N
Compound name
ethyl 4-[3-[(4-chlorophenyl)methoxy]phenyl]-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

479.18634 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 480.19362 217.1
[M+Na]+ 502.17556 232.9
[M+NH4]+ 497.22016 225.3
[M+K]+ 518.14950 221.6
[M-H]- 478.17906 222.8
[M+Na-2H]- 500.16101 224.7
[M]+ 479.18579 221.6
[M]- 479.18689 221.6
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.