CID 484215

1,8-diphenyl-3(s),6(s)-di{n-{2(s)-n(pyrid-2-ylmethoxycarbonyl)amino]-3-methylbutanoyl]amino]-4,5-cis-epoxyoctane

Structural Information

Molecular Formula
C44H54N6O7
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CCC1=CC=CC=C1)[C@H]2[C@H](O2)[C@H](CCC3=CC=CC=C3)NC(=O)[C@H](C(C)C)NC(=O)OCC4=CC=CC=N4)NC(=O)OCC5=CC=CC=N5
InChI
InChI=1S/C44H54N6O7/c1-29(2)37(49-43(53)55-27-33-19-11-13-25-45-33)41(51)47-35(23-21-31-15-7-5-8-16-31)39-40(57-39)36(24-22-32-17-9-6-10-18-32)48-42(52)38(30(3)4)50-44(54)56-28-34-20-12-14-26-46-34/h5-20,25-26,29-30,35-40H,21-24,27-28H2,1-4H3,(H,47,51)(H,48,52)(H,49,53)(H,50,54)/t35-,36-,37-,38-,39-,40+/m0/s1
InChIKey
WWODPRRLZQLICW-BYAJYZPISA-N
Compound name
pyridin-2-ylmethyl N-[(2S)-3-methyl-1-[[(1S)-1-[(2S,3R)-3-[(1S)-1-[[(2S)-3-methyl-2-(pyridin-2-ylmethoxycarbonylamino)butanoyl]amino]-3-phenylpropyl]oxiran-2-yl]-3-phenylpropyl]amino]-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

778.4054 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 779.41268 264.0
[M+Na]+ 801.39462 255.9
[M-H]- 777.39812 273.5
[M+NH4]+ 796.43922 248.0
[M+K]+ 817.36856 256.1
[M+H-H2O]+ 761.40266 251.9
[M+HCOO]- 823.40360 275.2
[M+CH3COO]- 837.41925 298.8
[M+Na-2H]- 799.38007 259.2
[M]+ 778.40485 268.7
[M]- 778.40595 268.7
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.