CID 16072280

Benzyl n-[(1s)-2-methyl-1-[(3,3,3-trifluoro-2-hydroxy-1-phenethyl-propyl)carbamoyl]propyl]carbamate

Structural Information

Molecular Formula
C24H29F3N2O4
SMILES
CC(C)[C@@H](C(=O)NC(CCC1=CC=CC=C1)C(C(F)(F)F)O)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C24H29F3N2O4/c1-16(2)20(29-23(32)33-15-18-11-7-4-8-12-18)22(31)28-19(21(30)24(25,26)27)14-13-17-9-5-3-6-10-17/h3-12,16,19-21,30H,13-15H2,1-2H3,(H,28,31)(H,29,32)/t19?,20-,21?/m0/s1
InChIKey
PKJBFPYDNKWNHR-KBWCOIMZSA-N
Compound name
benzyl N-[(2S)-3-methyl-1-oxo-1-[(1,1,1-trifluoro-2-hydroxy-5-phenylpentan-3-yl)amino]butan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

466.20795 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.21523 210.8
[M+Na]+ 489.19717 210.1
[M-H]- 465.20067 210.2
[M+NH4]+ 484.24177 216.3
[M+K]+ 505.17111 207.4
[M+H-H2O]+ 449.20521 199.1
[M+HCOO]- 511.20615 222.8
[M+CH3COO]- 525.22180 236.9
[M+Na-2H]- 487.18262 206.4
[M]+ 466.20740 206.5
[M]- 466.20850 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.