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 203.5
[M+Na]+ 462.14425 208.5
[M-H]- 438.14775 205.2
[M+NH4]+ 457.18885 211.1
[M+K]+ 478.11819 201.5
[M+H-H2O]+ 422.15229 195.6
[M+HCOO]- 484.15323 210.7
[M+CH3COO]- 498.16888 226.0
[M+Na-2H]- 460.12970 200.3
[M]+ 439.15448 206.0
[M]- 439.15558 206.0
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

patents stripe