CID 5480797

181869-09-0

Structural Information

Molecular Formula
C31H38N2O5S
SMILES
CC(C)(C)NS(=O)(=O)C1=CC=CC=C1C[C@H](C[C@@H](CC2=CC=CC=C2)C(=O)NC3[C@@H](CC4=CC=CC=C34)O)O
InChI
InChI=1S/C31H38N2O5S/c1-31(2,3)33-39(37,38)28-16-10-8-14-23(28)18-25(34)19-24(17-21-11-5-4-6-12-21)30(36)32-29-26-15-9-7-13-22(26)20-27(29)35/h4-16,24-25,27,29,33-35H,17-20H2,1-3H3,(H,32,36)/t24-,25-,27-,29?/m1/s1
InChIKey
SAWLHUGNDHWIOE-XLKTXGMISA-N
Compound name
(2R,4S)-2-benzyl-5-[2-(tert-butylsulfamoyl)phenyl]-4-hydroxy-N-[(2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

550.2501 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 551.25738 230.6
[M+Na]+ 573.23932 230.3
[M-H]- 549.24282 236.7
[M+NH4]+ 568.28392 235.6
[M+K]+ 589.21326 225.9
[M+H-H2O]+ 533.24736 222.7
[M+HCOO]- 595.24830 238.9
[M+CH3COO]- 609.26395 249.3
[M+Na-2H]- 571.22477 229.9
[M]+ 550.24955 231.8
[M]- 550.25065 231.8
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.