CID 11567448

Chembl406929

Structural Information

Molecular Formula
C22H20FNO5
SMILES
CCOC(=O)C(=O)/C=C(/C1=CN(C2=C1C=C(C=C2)OC)CC3=CC=C(C=C3)F)\O
InChI
InChI=1S/C22H20FNO5/c1-3-29-22(27)21(26)11-20(25)18-13-24(12-14-4-6-15(23)7-5-14)19-9-8-16(28-2)10-17(18)19/h4-11,13,25H,3,12H2,1-2H3/b20-11-
InChIKey
NASKVUDQYPPIKL-JAIQZWGSSA-N
Compound name
ethyl (Z)-4-[1-[(4-fluorophenyl)methyl]-5-methoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

397.13254 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.13982 192.9
[M+Na]+ 420.12176 200.6
[M-H]- 396.12526 197.1
[M+NH4]+ 415.16636 204.6
[M+K]+ 436.09570 196.0
[M+H-H2O]+ 380.12980 183.6
[M+HCOO]- 442.13074 211.0
[M+CH3COO]- 456.14639 220.0
[M+Na-2H]- 418.10721 191.0
[M]+ 397.13199 197.8
[M]- 397.13309 197.8
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.