CID 470818

Cbz-val-phe epoxy deriv.

Structural Information

Molecular Formula
C37H46N4O7
SMILES
CC(C)[C@@H](C(=O)NC[C@H]1[C@H](O1)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](C(C)C)NC(=O)OCC3=CC=CC=C3)NC(=O)OCC4=CC=CC=C4
InChI
InChI=1S/C37H46N4O7/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/h5-19,24-25,29-33H,20-23H2,1-4H3,(H,38,42)(H,39,43)(H,40,44)(H,41,45)/t29-,30-,31-,32-,33+/m0/s1
InChIKey
KQKOIRSEVVSSJU-PMUGGPHNSA-N
Compound name
benzyl N-[(2S)-3-methyl-1-[[(1S)-1-[(2R,3S)-3-[[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]methyl]oxiran-2-yl]-2-phenylethyl]amino]-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

658.3367 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 659.34398 244.7
[M+Na]+ 681.32592 239.4
[M-H]- 657.32942 254.7
[M+NH4]+ 676.37052 236.5
[M+K]+ 697.29986 240.0
[M+H-H2O]+ 641.33396 234.2
[M+HCOO]- 703.33490 260.0
[M+CH3COO]- 717.35055 280.1
[M+Na-2H]- 679.31137 239.2
[M]+ 658.33615 249.9
[M]- 658.33725 249.9
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.