CID 11632075

Chembl409643

Structural Information

Molecular Formula
C20H16FNO5
SMILES
COC1=CC2=C(C=C1)N(C=C2/C(=C/C(=O)C(=O)O)/O)CC3=CC=C(C=C3)F
InChI
InChI=1S/C20H16FNO5/c1-27-14-6-7-17-15(8-14)16(18(23)9-19(24)20(25)26)11-22(17)10-12-2-4-13(21)5-3-12/h2-9,11,23H,10H2,1H3,(H,25,26)/b18-9-
InChIKey
VKWUJEVRYSCSRN-NVMNQCDNSA-N
Compound name
(Z)-4-[1-[(4-fluorophenyl)methyl]-5-methoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

369.10126 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.10854 183.4
[M+Na]+ 392.09048 191.5
[M-H]- 368.09398 186.7
[M+NH4]+ 387.13508 195.5
[M+K]+ 408.06442 186.6
[M+H-H2O]+ 352.09852 174.8
[M+HCOO]- 414.09946 200.7
[M+CH3COO]- 428.11511 212.6
[M+Na-2H]- 390.07593 182.2
[M]+ 369.10071 186.0
[M]- 369.10181 186.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.