CID 475234

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

Structural Information

Molecular Formula
C39H47N3O4
SMILES
CC1=C(C=CC=C1O)C(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](CCN(CC3=CC=CC=C3)[C@@H](CC4=CC=CC=C4)C(=O)NC(C)(C)C)O
InChI
InChI=1S/C39H47N3O4/c1-28-32(21-14-22-35(28)43)37(45)40-33(25-29-15-8-5-9-16-29)36(44)23-24-42(27-31-19-12-7-13-20-31)34(38(46)41-39(2,3)4)26-30-17-10-6-11-18-30/h5-22,33-34,36,43-44H,23-27H2,1-4H3,(H,40,45)(H,41,46)/t33-,34-,36+/m0/s1
InChIKey
DSIUYJOHRFXESU-IXQHYERASA-N
Compound name
N-[(2S,3R)-5-[benzyl-[(2S)-1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-phenylpentan-2-yl]-3-hydroxy-2-methylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

621.3566 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 622.36388 252.7
[M+Na]+ 644.34582 247.3
[M-H]- 620.34932 260.7
[M+NH4]+ 639.39042 250.4
[M+K]+ 660.31976 244.3
[M+H-H2O]+ 604.35386 240.0
[M+HCOO]- 666.35480 265.6
[M+CH3COO]- 680.37045 272.4
[M+Na-2H]- 642.33127 248.0
[M]+ 621.35605 251.4
[M]- 621.35715 251.4
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.