CID 513657

N-[(1s,2r)-3-[1,3-benzothiazol-6-ylsulfonyl(isobutyl)amino]-1-benzyl-2-hydroxy-propyl]-2-(2,6-dimethylphenoxy)acetamide

Structural Information

Molecular Formula
C31H37N3O5S2
SMILES
CC1=C(C(=CC=C1)C)OCC(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](CN(CC(C)C)S(=O)(=O)C3=CC4=C(C=C3)N=CS4)O
InChI
InChI=1S/C31H37N3O5S2/c1-21(2)17-34(41(37,38)25-13-14-26-29(16-25)40-20-32-26)18-28(35)27(15-24-11-6-5-7-12-24)33-30(36)19-39-31-22(3)9-8-10-23(31)4/h5-14,16,20-21,27-28,35H,15,17-19H2,1-4H3,(H,33,36)/t27-,28+/m0/s1
InChIKey
NGBNGLSRHBWJCJ-WUFINQPMSA-N
Compound name
N-[(2S,3R)-4-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(2,6-dimethylphenoxy)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

595.21747 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 596.22475 240.4
[M+Na]+ 618.20669 241.5
[M-H]- 594.21019 247.8
[M+NH4]+ 613.25129 243.7
[M+K]+ 634.18063 237.3
[M+H-H2O]+ 578.21473 231.4
[M+HCOO]- 640.21567 247.4
[M+CH3COO]- 654.23132 259.8
[M+Na-2H]- 616.19214 239.2
[M]+ 595.21692 248.4
[M]- 595.21802 248.4
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.