CID 475241

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

Structural Information

Molecular Formula
C34H43N3O6
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)O)C(=O)NC(C)(C)C)C(=O)C)O
InChI
InChI=1S/C34H43N3O6/c1-22-27(12-9-13-30(22)40)32(42)35-28(20-24-10-7-6-8-11-24)31(41)18-19-37(23(2)38)29(33(43)36-34(3,4)5)21-25-14-16-26(39)17-15-25/h6-17,28-29,31,39-41H,18-21H2,1-5H3,(H,35,42)(H,36,43)/t28-,29-,31+/m0/s1
InChIKey
WDOKRKVNBBMHPB-GSBZAIBZSA-N
Compound name
N-[(2S,3R)-5-[acetyl-[(2S)-1-(tert-butylamino)-3-(4-hydroxyphenyl)-1-oxopropan-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

589.3152 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 590.32248 243.4
[M+Na]+ 612.30442 239.5
[M-H]- 588.30792 248.4
[M+NH4]+ 607.34902 242.7
[M+K]+ 628.27836 239.0
[M+H-H2O]+ 572.31246 232.9
[M+HCOO]- 634.31340 255.3
[M+CH3COO]- 648.32905 266.1
[M+Na-2H]- 610.28987 236.8
[M]+ 589.31465 243.4
[M]- 589.31575 243.4
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.