CID 15954093

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

Structural Information

Molecular Formula
C46H56N4O7
SMILES
CC[C@H](C)[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]([C@@H](C)CC)NC(=O)OCC4=CC=CC=C4)NC(=O)OCC5=CC=CC=C5
InChI
InChI=1S/C46H56N4O7/c1-5-31(3)39(49-45(53)55-29-35-23-15-9-16-24-35)43(51)47-37(27-33-19-11-7-12-20-33)41-42(57-41)38(28-34-21-13-8-14-22-34)48-44(52)40(32(4)6-2)50-46(54)56-30-36-25-17-10-18-26-36/h7-26,31-32,37-42H,5-6,27-30H2,1-4H3,(H,47,51)(H,48,52)(H,49,53)(H,50,54)/t31-,32-,37-,38-,39-,40-,41-,42+/m0/s1
InChIKey
JDHLEEKFEGWYAV-JLFWEDNZSA-N
Compound name
benzyl N-[(2S,3S)-3-methyl-1-[[(1S)-1-[(2R,3S)-3-[(1S)-1-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-2-phenylethyl]oxiran-2-yl]-2-phenylethyl]amino]-1-oxopentan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

776.4149 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 777.42218 264.5
[M+Na]+ 799.40412 255.6
[M-H]- 775.40762 275.4
[M+NH4]+ 794.44872 250.9
[M+K]+ 815.37806 256.8
[M+H-H2O]+ 759.41216 253.1
[M+HCOO]- 821.41310 277.0
[M+CH3COO]- 835.42875 299.4
[M+Na-2H]- 797.38957 257.6
[M]+ 776.41435 268.9
[M]- 776.41545 268.9
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.