CID 6449443

Monosodium 7-(6-chloro-2,4-diphenyl-3-quinolinyl)-3,5-dihydroxy-6-heptenoate

Structural Information

Molecular Formula
C28H24ClNO4
SMILES
C1=CC=C(C=C1)C2=C(C(=NC3=C2C=C(C=C3)Cl)C4=CC=CC=C4)/C=C/C(CC(CC(=O)O)O)O
InChI
InChI=1S/C28H24ClNO4/c29-20-11-14-25-24(15-20)27(18-7-3-1-4-8-18)23(28(30-25)19-9-5-2-6-10-19)13-12-21(31)16-22(32)17-26(33)34/h1-15,21-22,31-32H,16-17H2,(H,33,34)/b13-12+
InChIKey
LCJBHFWJAMCVSN-OUKQBFOZSA-N
Compound name
(E)-7-(6-chloro-2,4-diphenylquinolin-3-yl)-3,5-dihydroxyhept-6-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

473.13937 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 474.14665 212.1
[M+Na]+ 496.12859 216.9
[M-H]- 472.13209 216.5
[M+NH4]+ 491.17319 217.4
[M+K]+ 512.10253 208.7
[M+H-H2O]+ 456.13663 202.1
[M+HCOO]- 518.13757 220.2
[M+CH3COO]- 532.15322 230.2
[M+Na-2H]- 494.11404 210.7
[M]+ 473.13882 213.4
[M]- 473.13992 213.4
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.