CID 3008810

Chembl57465

Structural Information

Molecular Formula
C26H18F3NO4
SMILES
C1=CC(=CC(=C1)C(F)(F)F)COC2=CC=CC3=C2C=CC(=C3)NC(=O)C4=CC=C(C=C4)C(=O)O
InChI
InChI=1S/C26H18F3NO4/c27-26(28,29)20-5-1-3-16(13-20)15-34-23-6-2-4-19-14-21(11-12-22(19)23)30-24(31)17-7-9-18(10-8-17)25(32)33/h1-14H,15H2,(H,30,31)(H,32,33)
InChIKey
BTPWHYUERRQBBC-UHFFFAOYSA-N
Compound name
4-[[5-[[3-(trifluoromethyl)phenyl]methoxy]naphthalen-2-yl]carbamoyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

465.1188 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 466.12608 209.2
[M+Na]+ 488.10802 215.2
[M-H]- 464.11152 214.2
[M+NH4]+ 483.15262 216.3
[M+K]+ 504.08196 209.0
[M+H-H2O]+ 448.11606 196.1
[M+HCOO]- 510.11700 223.7
[M+CH3COO]- 524.13265 234.5
[M+Na-2H]- 486.09347 210.4
[M]+ 465.11825 206.5
[M]- 465.11935 206.5
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.