CID 475239

N-[(1s,2r)-1-benzyl-4-[[(1s)-1-benzyl-2-(tert-butylamino)-2-oxo-ethyl]-propanoyl-amino]-2-hydroxy-butyl]-3-hydroxy-2-methyl-benzamide

Structural Information

Molecular Formula
C35H45N3O5
SMILES
CCC(=O)N(CC[C@H]([C@H](CC1=CC=CC=C1)NC(=O)C2=C(C(=CC=C2)O)C)O)[C@@H](CC3=CC=CC=C3)C(=O)NC(C)(C)C
InChI
InChI=1S/C35H45N3O5/c1-6-32(41)38(29(34(43)37-35(3,4)5)23-26-16-11-8-12-17-26)21-20-31(40)28(22-25-14-9-7-10-15-25)36-33(42)27-18-13-19-30(39)24(27)2/h7-19,28-29,31,39-40H,6,20-23H2,1-5H3,(H,36,42)(H,37,43)/t28-,29-,31+/m0/s1
InChIKey
MQZPEVCATIHLRY-GSBZAIBZSA-N
Compound name
N-[(2S,3R)-5-[[(2S)-1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-propanoylamino]-3-hydroxy-1-phenylpentan-2-yl]-3-hydroxy-2-methylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

587.33594 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 588.34322 245.7
[M+Na]+ 610.32516 241.2
[M-H]- 586.32866 251.4
[M+NH4]+ 605.36976 245.6
[M+K]+ 626.29910 239.9
[M+H-H2O]+ 570.33320 234.7
[M+HCOO]- 632.33414 258.6
[M+CH3COO]- 646.34979 267.1
[M+Na-2H]- 608.31061 239.3
[M]+ 587.33539 246.0
[M]- 587.33649 246.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.