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]+ 434.232576 208.5
[M+Na]+ 456.214518 212.6
[M-H]- 432.218024 210.2
[M+NH4]+ 451.259123 215.5
[M+K]+ 472.188458 206.8
[M+H-H2O]+ 416.222560 199.6
[M+HCOO]- 478.223501 219.2
[M+CH3COO]- 492.239151 229.8
[M+Na-2H]- 454.199966 203.6
[M]+ 433.22475142 209.5
[M]- 433.22584858 209.5
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.