CID 465757

Bn-nhco(meso2-val)phe epoxy deriv.

Structural Information

Molecular Formula
C37H48N4O6S
SMILES
CC(C)C(CC1=CC=CC=C1)NC(=O)C[C@H]2[C@H](O2)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](C(C)(C)S(=O)(=O)C)NC(=O)NCC4=CC=CC=C4
InChI
InChI=1S/C37H48N4O6S/c1-25(2)29(21-26-15-9-6-10-16-26)39-32(42)23-31-33(47-31)30(22-27-17-11-7-12-18-27)40-35(43)34(37(3,4)48(5,45)46)41-36(44)38-24-28-19-13-8-14-20-28/h6-20,25,29-31,33-34H,21-24H2,1-5H3,(H,39,42)(H,40,43)(H2,38,41,44)/t29?,30-,31-,33+,34+/m0/s1
InChIKey
ZGVWSHAJSNEHKM-OABPDSAVSA-N
Compound name
(2R)-2-(benzylcarbamoylamino)-3-methyl-N-[(1S)-1-[(2R,3S)-3-[2-[(3-methyl-1-phenylbutan-2-yl)amino]-2-oxoethyl]oxiran-2-yl]-2-phenylethyl]-3-methylsulfonylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

676.32947 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 677.33675 239.7
[M+Na]+ 699.31869 235.0
[M-H]- 675.32219 249.2
[M+NH4]+ 694.36329 231.4
[M+K]+ 715.29263 233.8
[M+H-H2O]+ 659.32673 230.5
[M+HCOO]- 721.32767 249.3
[M+CH3COO]- 735.34332 280.6
[M+Na-2H]- 697.30414 239.6
[M]+ 676.32892 245.1
[M]- 676.33002 245.1
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.