CID 16741635

Chembl3233904

Structural Information

Molecular Formula
C21H16F3NO5
SMILES
COC1=CC2=C(C=C1)N(C=C2/C(=C/C(=O)C(=O)O)/O)CC3=CC=C(C=C3)C(F)(F)F
InChI
InChI=1S/C21H16F3NO5/c1-30-14-6-7-17-15(8-14)16(18(26)9-19(27)20(28)29)11-25(17)10-12-2-4-13(5-3-12)21(22,23)24/h2-9,11,26H,10H2,1H3,(H,28,29)/b18-9-
InChIKey
AHOHBVMFVKLTRV-NVMNQCDNSA-N
Compound name
(Z)-4-hydroxy-4-[5-methoxy-1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]-2-oxobut-3-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

419.09805 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.10533 193.7
[M+Na]+ 442.08727 201.9
[M-H]- 418.09077 194.4
[M+NH4]+ 437.13187 203.8
[M+K]+ 458.06121 196.5
[M+H-H2O]+ 402.09531 183.8
[M+HCOO]- 464.09625 206.9
[M+CH3COO]- 478.11190 220.6
[M+Na-2H]- 440.07272 192.1
[M]+ 419.09750 193.9
[M]- 419.09860 193.9
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.