CID 15954061

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

Structural Information

Molecular Formula
C33H41N3O5
SMILES
CC1=C(C=CC=C1O)C(=O)N[C@@H](CC2=CC=CC=C2)C(CCN([C@@H](C3=CC=CC=C3)C(=O)NC(C)(C)C)C(=O)C)O
InChI
InChI=1S/C33H41N3O5/c1-22-26(17-12-18-28(22)38)31(40)34-27(21-24-13-8-6-9-14-24)29(39)19-20-36(23(2)37)30(25-15-10-7-11-16-25)32(41)35-33(3,4)5/h6-18,27,29-30,38-39H,19-21H2,1-5H3,(H,34,40)(H,35,41)/t27-,29?,30-/m0/s1
InChIKey
DPGLOUUXJZOYAJ-XFXQNMHFSA-N
Compound name
N-[(2S)-5-[acetyl-[(1S)-2-(tert-butylamino)-2-oxo-1-phenylethyl]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

559.3046 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 560.31188 237.3
[M+Na]+ 582.29382 233.7
[M-H]- 558.29732 243.4
[M+NH4]+ 577.33842 238.3
[M+K]+ 598.26776 232.7
[M+H-H2O]+ 542.30186 226.6
[M+HCOO]- 604.30280 250.9
[M+CH3COO]- 618.31845 261.6
[M+Na-2H]- 580.27927 231.8
[M]+ 559.30405 237.0
[M]- 559.30515 237.0
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.