CID 125292928

Etofenamate stearate

Structural Information

Molecular Formula
C36H52F3NO5
SMILES
CCCCCCCCCCCCCCCCCC(=O)OCCOCCOC(=O)C1=CC=CC=C1NC2=CC=CC(=C2)C(F)(F)F
InChI
InChI=1S/C36H52F3NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-24-34(41)44-27-25-43-26-28-45-35(42)32-22-17-18-23-33(32)40-31-21-19-20-30(29-31)36(37,38)39/h17-23,29,40H,2-16,24-28H2,1H3
InChIKey
BBIJEJHQSZSUJM-UHFFFAOYSA-N
Compound name
2-(2-octadecanoyloxyethoxy)ethyl 2-[3-(trifluoromethyl)anilino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

635.37976 Da
Monoisotopic Mass

13.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 636.38704 264.8
[M+Na]+ 658.36898 262.5
[M-H]- 634.37248 263.3
[M+NH4]+ 653.41358 264.8
[M+K]+ 674.34292 256.2
[M+H-H2O]+ 618.37702 249.8
[M+HCOO]- 680.37796 276.8
[M+CH3COO]- 694.39361 269.6
[M+Na-2H]- 656.35443 257.3
[M]+ 635.37921 271.5
[M]- 635.38031 271.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.