CID 509675

N-[(1s,2r)-3-[(2-acetamido-1,3-benzothiazol-6-yl)sulfonyl-isobutyl-amino]-1-benzyl-2-hydroxy-propyl]-2-(4-cyano-2,6-dimethyl-phenoxy)acetamide

Structural Information

Molecular Formula
C34H39N5O6S2
SMILES
CC1=CC(=CC(=C1OCC(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](CN(CC(C)C)S(=O)(=O)C3=CC4=C(C=C3)N=C(S4)NC(=O)C)O)C)C#N
InChI
InChI=1S/C34H39N5O6S2/c1-21(2)18-39(47(43,44)27-11-12-28-31(16-27)46-34(38-28)36-24(5)40)19-30(41)29(15-25-9-7-6-8-10-25)37-32(42)20-45-33-22(3)13-26(17-35)14-23(33)4/h6-14,16,21,29-30,41H,15,18-20H2,1-5H3,(H,37,42)(H,36,38,40)/t29-,30+/m0/s1
InChIKey
VUHILLKFHWDZGZ-XZWHSSHBSA-N
Compound name
N-[(2S,3R)-4-[(2-acetamido-1,3-benzothiazol-6-yl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(4-cyano-2,6-dimethylphenoxy)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

677.2342 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 678.24148 275.0
[M+Na]+ 700.22342 276.8
[M-H]- 676.22692 279.9
[M+NH4]+ 695.26802 273.9
[M+K]+ 716.19736 272.6
[M+H-H2O]+ 660.23146 259.3
[M+HCOO]- 722.23240 277.6
[M+CH3COO]- 736.24805 280.1
[M+Na-2H]- 698.20887 270.6
[M]+ 677.23365 276.9
[M]- 677.23475 276.9
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.