CID 6479611

Chembl56361

Structural Information

Molecular Formula
C27H20F3NO2
SMILES
C1=CC(=CC(=C1)C(F)(F)F)/C=C/C2=CC=CC3=C2C=CC(=C3)NCC4=CC=C(C=C4)C(=O)O
InChI
InChI=1S/C27H20F3NO2/c28-27(29,30)23-6-1-3-18(15-23)7-10-20-4-2-5-22-16-24(13-14-25(20)22)31-17-19-8-11-21(12-9-19)26(32)33/h1-16,31H,17H2,(H,32,33)/b10-7+
InChIKey
MSJLRXFOVGIHPD-JXMROGBWSA-N
Compound name
4-[[[5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]naphthalen-2-yl]amino]methyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

447.14462 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 448.15190 208.3
[M+Na]+ 470.13384 214.8
[M-H]- 446.13734 213.1
[M+NH4]+ 465.17844 216.6
[M+K]+ 486.10778 206.0
[M+H-H2O]+ 430.14188 195.3
[M+HCOO]- 492.14282 223.2
[M+CH3COO]- 506.15847 232.2
[M+Na-2H]- 468.11929 209.7
[M]+ 447.14407 203.8
[M]- 447.14517 203.8
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.