CID 454621

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

Structural Information

Molecular Formula
C32H35F2N3O5
SMILES
CC(C)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/C32H35F2N3O5/c1-22(2)18-27(37-31(41)42-21-25-16-10-5-11-17-25)29(39)36-26(19-23-12-6-3-7-13-23)28(38)32(33,34)30(40)35-20-24-14-8-4-9-15-24/h3-17,22,26-27H,18-21H2,1-2H3,(H,35,40)(H,36,39)(H,37,41)/t26-,27-/m0/s1
InChIKey
IZRUVRSAVQQIGD-SVBPBHIXSA-N
Compound name
benzyl N-[(2S)-1-[[(2S)-5-(benzylamino)-4,4-difluoro-3,5-dioxo-1-phenylpentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

579.25446 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 580.26174 238.1
[M+Na]+ 602.24368 234.0
[M-H]- 578.24718 242.1
[M+NH4]+ 597.28828 238.1
[M+K]+ 618.21762 231.8
[M+H-H2O]+ 562.25172 224.8
[M+HCOO]- 624.25266 251.5
[M+CH3COO]- 638.26831 262.2
[M+Na-2H]- 600.22913 233.7
[M]+ 579.25391 235.5
[M]- 579.25501 235.5
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.