CID 470822

C-hex-ala-val-phe epoxy deriv.

Structural Information

Molecular Formula
C37H52N4O7
SMILES
CC(C)[C@@H](C(=O)NC[C@H]1[C@H](O1)[C@H](CC2CCCCC2)NC(=O)[C@H](C(C)C)NC(=O)OCC3=CC=CC=C3)NC(=O)OCC4=CC=CC=C4
InChI
InChI=1S/C37H52N4O7/c1-24(2)31(40-36(44)46-22-27-16-10-6-11-17-27)34(42)38-21-30-33(48-30)29(20-26-14-8-5-9-15-26)39-35(43)32(25(3)4)41-37(45)47-23-28-18-12-7-13-19-28/h6-7,10-13,16-19,24-26,29-33H,5,8-9,14-15,20-23H2,1-4H3,(H,38,42)(H,39,43)(H,40,44)(H,41,45)/t29-,30-,31-,32-,33+/m0/s1
InChIKey
ZXFRLMAVBSSBQL-PMUGGPHNSA-N
Compound name
benzyl N-[(2S)-1-[[(2S,3R)-3-[(1S)-2-cyclohexyl-1-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]ethyl]oxiran-2-yl]methylamino]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

664.3836 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 665.39088 243.7
[M+Na]+ 687.37282 236.1
[M-H]- 663.37632 252.6
[M+NH4]+ 682.41742 235.2
[M+K]+ 703.34676 237.0
[M+H-H2O]+ 647.38086 233.9
[M+HCOO]- 709.38180 255.1
[M+CH3COO]- 723.39745 281.5
[M+Na-2H]- 685.35827 236.2
[M]+ 664.38305 245.3
[M]- 664.38415 245.3
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.