CID 163322021

Lx-039

Structural Information

Molecular Formula
C27H20Cl2FNO2
SMILES
CC/C(=C(\C1=CC=C(C=C1)/C=C/C(=O)O)/C2=C(C3=CC=CC=C3N2)Cl)/C4=C(C=C(C=C4)F)Cl
InChI
InChI=1S/C27H20Cl2FNO2/c1-2-19(20-13-12-18(30)15-22(20)28)25(17-10-7-16(8-11-17)9-14-24(32)33)27-26(29)21-5-3-4-6-23(21)31-27/h3-15,31H,2H2,1H3,(H,32,33)/b14-9+,25-19-
InChIKey
HUQVRIJCSRWPQV-HPTDBUQXSA-N
Compound name
(E)-3-[4-[(Z)-2-(2-chloro-4-fluorophenyl)-1-(3-chloro-1H-indol-2-yl)but-1-enyl]phenyl]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

479.0855 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 480.09278 213.9
[M+Na]+ 502.07472 229.6
[M+NH4]+ 497.11932 220.1
[M+K]+ 518.04866 221.3
[M-H]- 478.07822 217.3
[M+Na-2H]- 500.06017 220.4
[M]+ 479.08495 217.7
[M]- 479.08605 217.7
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.