CID 475240

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

Structural Information

Molecular Formula
C34H42ClN3O5
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)Cl)C(=O)NC(C)(C)C)C(=O)C)O
InChI
InChI=1S/C34H42ClN3O5/c1-22-27(12-9-13-30(22)40)32(42)36-28(20-24-10-7-6-8-11-24)31(41)18-19-38(23(2)39)29(33(43)37-34(3,4)5)21-25-14-16-26(35)17-15-25/h6-17,28-29,31,40-41H,18-21H2,1-5H3,(H,36,42)(H,37,43)/t28-,29-,31+/m0/s1
InChIKey
MCVNENIROPOTGY-GSBZAIBZSA-N
Compound name
N-[(2S,3R)-5-[acetyl-[(2S)-1-(tert-butylamino)-3-(4-chlorophenyl)-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

607.2813 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 608.28858 246.9
[M+Na]+ 630.27052 244.7
[M-H]- 606.27402 253.4
[M+NH4]+ 625.31512 247.5
[M+K]+ 646.24446 242.2
[M+H-H2O]+ 590.27856 237.3
[M+HCOO]- 652.27950 256.1
[M+CH3COO]- 666.29515 268.7
[M+Na-2H]- 628.25597 240.2
[M]+ 607.28075 250.4
[M]- 607.28185 250.4
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.