CID 475242

N-((1s,2r)-{acetyl-[(s)-2-(4-benzyloxy-phenyl)-1-tert-butylcarbamoyl-ethyl]-amino}-benzyl-hydroxy-butyl)-hydroxy-c-methyl-benzamide

Structural Information

Molecular Formula
C41H49N3O6
SMILES
CC1=C(C=CC=C1O)C(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](CCN([C@@H](CC3=CC=C(C=C3)OCC4=CC=CC=C4)C(=O)NC(C)(C)C)C(=O)C)O
InChI
InChI=1S/C41H49N3O6/c1-28-34(17-12-18-37(28)46)39(48)42-35(25-30-13-8-6-9-14-30)38(47)23-24-44(29(2)45)36(40(49)43-41(3,4)5)26-31-19-21-33(22-20-31)50-27-32-15-10-7-11-16-32/h6-22,35-36,38,46-47H,23-27H2,1-5H3,(H,42,48)(H,43,49)/t35-,36-,38+/m0/s1
InChIKey
RXLFRMXBDOUCPG-CYAOVYSGSA-N
Compound name
N-[(2S,3R)-5-[acetyl-[(2S)-1-(tert-butylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-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

679.3621 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 680.36938 264.4
[M+Na]+ 702.35132 258.3
[M-H]- 678.35482 272.4
[M+NH4]+ 697.39592 259.7
[M+K]+ 718.32526 257.6
[M+H-H2O]+ 662.35936 251.5
[M+HCOO]- 724.36030 276.2
[M+CH3COO]- 738.37595 283.1
[M+Na-2H]- 700.33677 257.9
[M]+ 679.36155 265.4
[M]- 679.36265 265.4
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.