CID 513660

(2r)-n-[(1s,2r)-3-[1,3-benzothiazol-6-ylsulfonyl(isobutyl)amino]-1-benzyl-2-hydroxy-propyl]-2-methyl-3-methylsulfonyl-propanamide

Structural Information

Molecular Formula
C26H35N3O6S3
SMILES
C[C@@H](CS(=O)(=O)C)C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CN(CC(C)C)S(=O)(=O)C2=CC3=C(C=C2)N=CS3)O
InChI
InChI=1S/C26H35N3O6S3/c1-18(2)14-29(38(34,35)21-10-11-22-25(13-21)36-17-27-22)15-24(30)23(12-20-8-6-5-7-9-20)28-26(31)19(3)16-37(4,32)33/h5-11,13,17-19,23-24,30H,12,14-16H2,1-4H3,(H,28,31)/t19-,23-,24+/m0/s1
InChIKey
WELLJCMYBONAEN-WDJPJFJCSA-N
Compound name
(2R)-N-[(2S,3R)-4-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methyl-3-methylsulfonylpropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

581.1688 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 582.17608 233.6
[M+Na]+ 604.15802 233.4
[M-H]- 580.16152 236.2
[M+NH4]+ 599.20262 237.0
[M+K]+ 620.13196 229.0
[M+H-H2O]+ 564.16606 226.5
[M+HCOO]- 626.16700 233.3
[M+CH3COO]- 640.18265 252.3
[M+Na-2H]- 602.14347 235.7
[M]+ 581.16825 239.9
[M]- 581.16935 239.9
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.