CID 5748217

Gi-129471

Structural Information

Molecular Formula
C25H33N3O4S
SMILES
CC(C)C[C@H]([C@H](CSC1=CC=CC=C1)C(=O)NO)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)NC
InChI
InChI=1S/C25H33N3O4S/c1-17(2)14-20(21(24(30)28-32)16-33-19-12-8-5-9-13-19)23(29)27-22(25(31)26-3)15-18-10-6-4-7-11-18/h4-13,17,20-22,32H,14-16H2,1-3H3,(H,26,31)(H,27,29)(H,28,30)/t20-,21+,22+/m1/s1
InChIKey
UBFGIEDUTRCMEQ-FSSWDIPSSA-N
Compound name
(2S,3R)-N-hydroxy-N'-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-3-(2-methylpropyl)-2-(phenylsulfanylmethyl)butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

8
Patents

471.21918 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 472.22646 211.7
[M+Na]+ 494.20840 215.7
[M+NH4]+ 489.25300 214.6
[M+K]+ 510.18234 211.1
[M-H]- 470.21190 213.1
[M+Na-2H]- 492.19385 214.7
[M]+ 471.21863 212.4
[M]- 471.21973 212.4
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

patents stripe