CID 10178334

N-acetyl-n-[3-(trifluoromethyl)phenyl]valylglycine ethyl ester

Structural Information

Molecular Formula
C18H23F3N2O4
SMILES
CCOC(=O)CNC(=O)C(C(C)C)N(C1=CC=CC(=C1)C(F)(F)F)C(=O)C
InChI
InChI=1S/C18H23F3N2O4/c1-5-27-15(25)10-22-17(26)16(11(2)3)23(12(4)24)14-8-6-7-13(9-14)18(19,20)21/h6-9,11,16H,5,10H2,1-4H3,(H,22,26)
InChIKey
CDJIOUMBOYYMEC-UHFFFAOYSA-N
Compound name
ethyl 2-[[2-[N-acetyl-3-(trifluoromethyl)anilino]-3-methylbutanoyl]amino]acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

36
Patents

388.16098 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.16826 188.9
[M+Na]+ 411.15020 192.0
[M-H]- 387.15370 189.1
[M+NH4]+ 406.19480 200.0
[M+K]+ 427.12414 191.9
[M+H-H2O]+ 371.15824 178.8
[M+HCOO]- 433.15918 204.9
[M+CH3COO]- 447.17483 228.6
[M+Na-2H]- 409.13565 185.1
[M]+ 388.16043 188.4
[M]- 388.16153 188.4
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

patents stripe