CID 488047

(2r)-2-acetamido-n-[(1s,2r)-1-benzyl-3-[2-(tert-butylcarbamoyl)phenyl]-2-hydroxy-propyl]-n'-(2-pyridylmethyl)butanediamide

Structural Information

Molecular Formula
C33H41N5O5
SMILES
CC(=O)N[C@H](CC(=O)NCC1=CC=CC=N1)C(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](CC3=CC=CC=C3C(=O)NC(C)(C)C)O
InChI
InChI=1S/C33H41N5O5/c1-22(39)36-28(20-30(41)35-21-25-15-10-11-17-34-25)32(43)37-27(18-23-12-6-5-7-13-23)29(40)19-24-14-8-9-16-26(24)31(42)38-33(2,3)4/h5-17,27-29,40H,18-21H2,1-4H3,(H,35,41)(H,36,39)(H,37,43)(H,38,42)/t27-,28+,29+/m0/s1
InChIKey
CNMXVJGVKAWTRL-ZGIBFIJWSA-N
Compound name
(2R)-2-acetamido-N-[(2S,3R)-4-[2-(tert-butylcarbamoyl)phenyl]-3-hydroxy-1-phenylbutan-2-yl]-N'-(pyridin-2-ylmethyl)butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

587.3108 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 588.31808 240.6
[M+Na]+ 610.30002 235.4
[M-H]- 586.30352 245.2
[M+NH4]+ 605.34462 238.5
[M+K]+ 626.27396 234.0
[M+H-H2O]+ 570.30806 228.8
[M+HCOO]- 632.30900 254.2
[M+CH3COO]- 646.32465 266.8
[M+Na-2H]- 608.28547 237.6
[M]+ 587.31025 238.9
[M]- 587.31135 238.9
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.