CID 6449439

121661-31-2

Structural Information

Molecular Formula
C27H31NO4
SMILES
CC1=CC(=CC(=C1)C2=C(C(=NC3=CC=CC=C32)C(C)C)/C=C/C(CC(CC(=O)O)O)O)C
InChI
InChI=1S/C27H31NO4/c1-16(2)27-23(10-9-20(29)14-21(30)15-25(31)32)26(19-12-17(3)11-18(4)13-19)22-7-5-6-8-24(22)28-27/h5-13,16,20-21,29-30H,14-15H2,1-4H3,(H,31,32)/b10-9+
InChIKey
BTARQJLCQDITRC-MDZDMXLPSA-N
Compound name
(E)-7-[4-(3,5-dimethylphenyl)-2-propan-2-ylquinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

433.2253 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.23258 209.0
[M+Na]+ 456.21452 220.9
[M+NH4]+ 451.25912 213.5
[M+K]+ 472.18846 215.0
[M-H]- 432.21802 210.6
[M+Na-2H]- 454.19997 212.0
[M]+ 433.22475 211.0
[M]- 433.22585 211.0
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.