CID 484189

1,6-diphenyl-2(s),5(s)-di[n[2(s)-n(benzyloxycarbonyl)amino-3-imidazol-4-yl-propanoyl]amino]- 3,4-cis-epoxyhexane

Structural Information

Molecular Formula
C46H48N8O7
SMILES
C1=CC=C(C=C1)C[C@@H]([C@H]2[C@H](O2)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CN4C=CN=C4)NC(=O)OCC5=CC=CC=C5)NC(=O)[C@H](CN6C=CN=C6)NC(=O)OCC7=CC=CC=C7
InChI
InChI=1S/C46H48N8O7/c55-43(39(27-53-23-21-47-31-53)51-45(57)59-29-35-17-9-3-10-18-35)49-37(25-33-13-5-1-6-14-33)41-42(61-41)38(26-34-15-7-2-8-16-34)50-44(56)40(28-54-24-22-48-32-54)52-46(58)60-30-36-19-11-4-12-20-36/h1-24,31-32,37-42H,25-30H2,(H,49,55)(H,50,56)(H,51,57)(H,52,58)/t37-,38-,39-,40-,41-,42+/m0/s1
InChIKey
JEMSZAAEYPYHSZ-KHWKWQIFSA-N
Compound name
benzyl N-[(2S)-3-imidazol-1-yl-1-[[(1S)-1-[(2R,3S)-3-[(1S)-1-[[(2S)-3-imidazol-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-phenylethyl]oxiran-2-yl]-2-phenylethyl]amino]-1-oxopropan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

824.3646 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 825.37188 248.7
[M+Na]+ 847.35382 258.0
[M-H]- 823.35732 250.8
[M+NH4]+ 842.39842 253.5
[M+K]+ 863.32776 250.5
[M+H-H2O]+ 807.36186 235.7
[M+HCOO]- 869.36280 254.5
[M+CH3COO]- 883.37845 296.7
[M+Na-2H]- 845.33927 265.1
[M]+ 824.36405 289.7
[M]- 824.36515 289.7
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.