CID 465766

I-buco(meso2-val)phe epoxy deriv.

Structural Information

Molecular Formula
C34H49N3O6S
SMILES
CC(C)CC(=O)N[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H]2[C@@H](O2)CC(=O)NC(CC3=CC=CC=C3)C(C)C)C(C)(C)S(=O)(=O)C
InChI
InChI=1S/C34H49N3O6S/c1-22(2)18-29(38)37-32(34(5,6)44(7,41)42)33(40)36-27(20-25-16-12-9-13-17-25)31-28(43-31)21-30(39)35-26(23(3)4)19-24-14-10-8-11-15-24/h8-17,22-23,26-28,31-32H,18-21H2,1-7H3,(H,35,39)(H,36,40)(H,37,38)/t26?,27-,28-,31+,32+/m0/s1
InChIKey
FQAFFADKHPUYNL-UAEPVYOUSA-N
Compound name
(2R)-3-methyl-2-(3-methylbutanoylamino)-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

627.3342 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 628.34148 233.6
[M+Na]+ 650.32342 229.9
[M-H]- 626.32692 240.7
[M+NH4]+ 645.36802 228.0
[M+K]+ 666.29736 228.7
[M+H-H2O]+ 610.33146 225.3
[M+HCOO]- 672.33240 240.8
[M+CH3COO]- 686.34805 272.6
[M+Na-2H]- 648.30887 230.0
[M]+ 627.33365 241.0
[M]- 627.33475 241.0
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.