CID 513653

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

Structural Information

Molecular Formula
C26H36N4O6S3
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=C(S3)N)O
InChI
InChI=1S/C26H36N4O6S3/c1-17(2)14-30(39(35,36)20-10-11-21-24(13-20)37-26(27)29-21)15-23(31)22(12-19-8-6-5-7-9-19)28-25(32)18(3)16-38(4,33)34/h5-11,13,17-18,22-23,31H,12,14-16H2,1-4H3,(H2,27,29)(H,28,32)/t18-,22-,23+/m0/s1
InChIKey
GUFWTXHGNXYERJ-OFAXGOBFSA-N
Compound name
(2R)-N-[(2S,3R)-4-[(2-amino-1,3-benzothiazol-6-yl)sulfonyl-(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

596.1797 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 597.18698 234.6
[M+Na]+ 619.16892 233.9
[M-H]- 595.17242 236.6
[M+NH4]+ 614.21352 236.9
[M+K]+ 635.14286 229.4
[M+H-H2O]+ 579.17696 227.3
[M+HCOO]- 641.17790 234.3
[M+CH3COO]- 655.19355 258.3
[M+Na-2H]- 617.15437 236.9
[M]+ 596.17915 239.5
[M]- 596.18025 239.5
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.