CID 6449441

Monosodium 3,5-dihydroxy-7-(2-ethyl-4-(4-fluorophenyl)-3-quinolinyl)-6-heptenoate

Structural Information

Molecular Formula
C24H24FNO4
SMILES
CCC1=NC2=CC=CC=C2C(=C1/C=C/C(CC(CC(=O)O)O)O)C3=CC=C(C=C3)F
InChI
InChI=1S/C24H24FNO4/c1-2-21-20(12-11-17(27)13-18(28)14-23(29)30)24(15-7-9-16(25)10-8-15)19-5-3-4-6-22(19)26-21/h3-12,17-18,27-28H,2,13-14H2,1H3,(H,29,30)/b12-11+
InChIKey
FSOOJFXXEDSWAI-VAWYXSNFSA-N
Compound name
(E)-7-[2-ethyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

409.16895 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.17623 199.1
[M+Na]+ 432.15817 204.1
[M-H]- 408.16167 199.5
[M+NH4]+ 427.20277 206.9
[M+K]+ 448.13211 197.5
[M+H-H2O]+ 392.16621 189.2
[M+HCOO]- 454.16715 210.8
[M+CH3COO]- 468.18280 221.3
[M+Na-2H]- 430.14362 196.9
[M]+ 409.16840 198.2
[M]- 409.16950 198.2
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.