CID 146155402

3-{[2-(trifluoromethyl)phenyl]formamido}-2-({[2-(trifluoromethyl)phenyl]formamido}methyl)propanoic acid

Structural Information

Molecular Formula
C20H16F6N2O4
SMILES
C1=CC=C(C(=C1)C(=O)NCC(CNC(=O)C2=CC=CC=C2C(F)(F)F)C(=O)O)C(F)(F)F
InChI
InChI=1S/C20H16F6N2O4/c21-19(22,23)14-7-3-1-5-12(14)16(29)27-9-11(18(31)32)10-28-17(30)13-6-2-4-8-15(13)20(24,25)26/h1-8,11H,9-10H2,(H,27,29)(H,28,30)(H,31,32)
InChIKey
LEQYDNDDIMIEOS-UHFFFAOYSA-N
Compound name
3-[[2-(trifluoromethyl)benzoyl]amino]-2-[[[2-(trifluoromethyl)benzoyl]amino]methyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

462.10144 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.10872 199.3
[M+Na]+ 485.09066 203.7
[M-H]- 461.09416 196.4
[M+NH4]+ 480.13526 205.6
[M+K]+ 501.06460 199.4
[M+H-H2O]+ 445.09870 186.2
[M+HCOO]- 507.09964 209.9
[M+CH3COO]- 521.11529 233.7
[M+Na-2H]- 483.07611 197.4
[M]+ 462.10089 190.7
[M]- 462.10199 190.7
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.