CID 454610

148797-16-4

Structural Information

Molecular Formula
C31H33F2N3O5
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)C(C(=O)NCC2=CC=CC=C2)(F)F)NC(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C31H33F2N3O5/c1-21(2)26(36-30(40)41-20-24-16-10-5-11-17-24)28(38)35-25(18-22-12-6-3-7-13-22)27(37)31(32,33)29(39)34-19-23-14-8-4-9-15-23/h3-17,21,25-26H,18-20H2,1-2H3,(H,34,39)(H,35,38)(H,36,40)/t25-,26-/m0/s1
InChIKey
XZMDRIWIUCSMJY-UIOOFZCWSA-N
Compound name
benzyl N-[(2S)-1-[[(2S)-5-(benzylamino)-4,4-difluoro-3,5-dioxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

565.23883 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 566.24611 233.8
[M+Na]+ 588.22805 230.2
[M-H]- 564.23155 238.0
[M+NH4]+ 583.27265 234.4
[M+K]+ 604.20199 228.1
[M+H-H2O]+ 548.23609 220.7
[M+HCOO]- 610.23703 247.6
[M+CH3COO]- 624.25268 259.4
[M+Na-2H]- 586.21350 229.9
[M]+ 565.23828 230.9
[M]- 565.23938 230.9
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.