CID 454619

(4s)-4-{(2s)-2-[(phenylmethoxy)carbonylamino]pentanoylamino}-2,2-difluoro-3-oxo-5-phenyl-n-benzylpentanamide

Structural Information

Molecular Formula
C31H33F2N3O5
SMILES
CCC[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/c1-2-12-25(36-30(40)41-21-24-17-10-5-11-18-24)28(38)35-26(19-22-13-6-3-7-14-22)27(37)31(32,33)29(39)34-20-23-15-8-4-9-16-23/h3-11,13-18,25-26H,2,12,19-21H2,1H3,(H,34,39)(H,35,38)(H,36,40)/t25-,26-/m0/s1
InChIKey
FRQKSISUCDLORR-UIOOFZCWSA-N
Compound name
benzyl N-[(2S)-1-[[(2S)-5-(benzylamino)-4,4-difluoro-3,5-dioxo-1-phenylpentan-2-yl]amino]-1-oxopentan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

565.23883 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 566.24611 234.3
[M+Na]+ 588.22805 231.0
[M-H]- 564.23155 238.5
[M+NH4]+ 583.27265 235.0
[M+K]+ 604.20199 228.1
[M+H-H2O]+ 548.23609 220.9
[M+HCOO]- 610.23703 249.1
[M+CH3COO]- 624.25268 258.6
[M+Na-2H]- 586.21350 231.4
[M]+ 565.23828 232.0
[M]- 565.23938 232.0
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.