CID 6449425

121659-16-3

Structural Information

Molecular Formula
C25H26ClNO4
SMILES
CC(C)C1=NC2=CC=CC=C2C(=C1/C=C/C(CC(CC(=O)O)O)O)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C25H26ClNO4/c1-15(2)25-21(12-11-18(28)13-19(29)14-23(30)31)24(16-7-9-17(26)10-8-16)20-5-3-4-6-22(20)27-25/h3-12,15,18-19,28-29H,13-14H2,1-2H3,(H,30,31)/b12-11+
InChIKey
VPDBHDNYMZLGPA-VAWYXSNFSA-N
Compound name
(E)-7-[4-(4-chlorophenyl)-2-propan-2-ylquinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

439.15503 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.16231 205.9
[M+Na]+ 462.14425 218.7
[M+NH4]+ 457.18885 211.0
[M+K]+ 478.11819 212.1
[M-H]- 438.14775 207.5
[M+Na-2H]- 460.12970 209.7
[M]+ 439.15448 208.3
[M]- 439.15558 208.3
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

patents stripe