CID 3011043

Benzyl n-[(1s)-1-[[(1s,3s)-1-benzyl-2-hydroxy-3-[[(2s)-2-[(2-imidazol-1-ylacetyl)amino]-3-methyl-butanoyl]amino]-4-phenyl-butyl]carbamoyl]-2-methyl-propyl]carbamate

Structural Information

Molecular Formula
C40H50N6O6
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C([C@H](CC2=CC=CC=C2)NC(=O)[C@H](C(C)C)NC(=O)OCC3=CC=CC=C3)O)NC(=O)CN4C=CN=C4
InChI
InChI=1S/C40H50N6O6/c1-27(2)35(44-34(47)24-46-21-20-41-26-46)38(49)42-32(22-29-14-8-5-9-15-29)37(48)33(23-30-16-10-6-11-17-30)43-39(50)36(28(3)4)45-40(51)52-25-31-18-12-7-13-19-31/h5-21,26-28,32-33,35-37,48H,22-25H2,1-4H3,(H,42,49)(H,43,50)(H,44,47)(H,45,51)/t32-,33-,35-,36-,37?/m0/s1
InChIKey
JEQAVFBYWAFEGF-CIIXTAQWSA-N
Compound name
benzyl N-[(2S)-1-[[(2S,4S)-3-hydroxy-4-[[(2S)-2-[(2-imidazol-1-ylacetyl)amino]-3-methylbutanoyl]amino]-1,5-diphenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

710.3792 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 711.38648 260.8
[M+Na]+ 733.36842 250.1
[M-H]- 709.37192 266.9
[M+NH4]+ 728.41302 253.0
[M+K]+ 749.34236 251.4
[M+H-H2O]+ 693.37646 248.3
[M+HCOO]- 755.37740 270.9
[M+CH3COO]- 769.39305 287.2
[M+Na-2H]- 731.35387 252.5
[M]+ 710.37865 259.6
[M]- 710.37975 259.6
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.