CID 6478199

Chembl405139

Structural Information

Molecular Formula
C32H39N5O6
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCC(=O)N)/C=C/C2=COC=N2)NC(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C32H39N5O6/c1-22(2)17-27(37-32(41)43-19-24-11-7-4-8-12-24)31(40)36-28(18-23-9-5-3-6-10-23)30(39)35-25(15-16-29(33)38)13-14-26-20-42-21-34-26/h3-14,20-22,25,27-28H,15-19H2,1-2H3,(H2,33,38)(H,35,39)(H,36,40)(H,37,41)/b14-13+/t25-,27+,28+/m1/s1
InChIKey
MNCPBVBEXYSOPO-RNEMCHBDSA-N
Compound name
benzyl N-[(2S)-1-[[(2S)-1-[[(E,3S)-6-amino-1-(1,3-oxazol-4-yl)-6-oxohex-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

589.29004 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 590.29732 246.0
[M+Na]+ 612.27926 240.1
[M-H]- 588.28276 252.3
[M+NH4]+ 607.32386 244.2
[M+K]+ 628.25320 240.0
[M+H-H2O]+ 572.28730 233.8
[M+HCOO]- 634.28824 261.7
[M+CH3COO]- 648.30389 266.4
[M+Na-2H]- 610.26471 239.2
[M]+ 589.28949 246.3
[M]- 589.29059 246.3
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.