CID 451538

211873-72-2

Structural Information

Molecular Formula
C24H27F3N2O4
SMILES
CC(C)[C@@H](C(=O)N[C@H](CCC1=CC=CC=C1)C(=O)C(F)(F)F)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C24H27F3N2O4/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/h3-12,16,19-20H,13-15H2,1-2H3,(H,28,31)(H,29,32)/t19-,20+/m1/s1
InChIKey
SMGLFMKWUAIAHS-UXHICEINSA-N
Compound name
benzyl N-[(2S)-3-methyl-1-oxo-1-[[(3R)-1,1,1-trifluoro-2-oxo-5-phenylpentan-3-yl]amino]butan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

464.1923 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.19958 210.2
[M+Na]+ 487.18152 210.2
[M-H]- 463.18502 211.0
[M+NH4]+ 482.22612 216.4
[M+K]+ 503.15546 207.6
[M+H-H2O]+ 447.18956 198.2
[M+HCOO]- 509.19050 223.8
[M+CH3COO]- 523.20615 238.3
[M+Na-2H]- 485.16697 206.2
[M]+ 464.19175 207.0
[M]- 464.19285 207.0
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.