CID 484205

1,6-diphenyl-2(s),5(s)-di[n-{2(s)-n(pyrid-2-ylmethoxycarbonyl)amino]hexanoyl]amino -3,4-cis-epoxyhexane

Structural Information

Molecular Formula
C44H54N6O7
SMILES
CCCC[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@H]2[C@H](O2)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CCCC)NC(=O)OCC4=CC=CC=N4)NC(=O)OCC5=CC=CC=N5
InChI
InChI=1S/C44H54N6O7/c1-3-5-23-35(49-43(53)55-29-33-21-13-15-25-45-33)41(51)47-37(27-31-17-9-7-10-18-31)39-40(57-39)38(28-32-19-11-8-12-20-32)48-42(52)36(24-6-4-2)50-44(54)56-30-34-22-14-16-26-46-34/h7-22,25-26,35-40H,3-6,23-24,27-30H2,1-2H3,(H,47,51)(H,48,52)(H,49,53)(H,50,54)/t35-,36-,37-,38-,39-,40+/m0/s1
InChIKey
KUVJUFJNCMMVBY-BYAJYZPISA-N
Compound name
pyridin-2-ylmethyl N-[(2S)-1-oxo-1-[[(1S)-2-phenyl-1-[(2S,3R)-3-[(1S)-2-phenyl-1-[[(2S)-2-(pyridin-2-ylmethoxycarbonylamino)hexanoyl]amino]ethyl]oxiran-2-yl]ethyl]amino]hexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

778.4054 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 779.41268 266.3
[M+Na]+ 801.39462 258.6
[M-H]- 777.39812 275.5
[M+NH4]+ 796.43922 250.2
[M+K]+ 817.36856 257.4
[M+H-H2O]+ 761.40266 253.2
[M+HCOO]- 823.40360 279.0
[M+CH3COO]- 837.41925 297.3
[M+Na-2H]- 799.38007 263.0
[M]+ 778.40485 271.7
[M]- 778.40595 271.7
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.