CID 454625

(2s)-n-[(1s)-3,3-difluoro-2,4-dioxo-6-phenyl-1-benzylhexyl]-3-methyl-2-[(phenylmethoxy)carbonylamino]butanamide

Structural Information

Molecular Formula
C32H34F2N2O5
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)C(C(=O)CCC2=CC=CC=C2)(F)F)NC(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C32H34F2N2O5/c1-22(2)28(36-31(40)41-21-25-16-10-5-11-17-25)30(39)35-26(20-24-14-8-4-9-15-24)29(38)32(33,34)27(37)19-18-23-12-6-3-7-13-23/h3-17,22,26,28H,18-21H2,1-2H3,(H,35,39)(H,36,40)/t26-,28-/m0/s1
InChIKey
MEZUDDJEDAEEOE-XCZPVHLTSA-N
Compound name
benzyl N-[(2S)-1-[[(2S)-4,4-difluoro-3,5-dioxo-1,7-diphenylheptan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

564.2436 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 565.25088 235.7
[M+Na]+ 587.23282 232.5
[M-H]- 563.23632 239.7
[M+NH4]+ 582.27742 236.5
[M+K]+ 603.20676 229.8
[M+H-H2O]+ 547.24086 222.6
[M+HCOO]- 609.24180 248.0
[M+CH3COO]- 623.25745 257.5
[M+Na-2H]- 585.21827 230.4
[M]+ 564.24305 233.8
[M]- 564.24415 233.8
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.