CID 16078228

Chembl220454

Structural Information

Molecular Formula
C33H37N3O8S
SMILES
CC(=O)C1=CC=C(C=C1)N2C[C@H](OC2=O)C(=O)N[C@@H](CC3=CC=CC=C3)[C@@H](CN(CC4CC4)S(=O)(=O)C5=CC=C(C=C5)OC)O
InChI
InChI=1S/C33H37N3O8S/c1-22(37)25-10-12-26(13-11-25)36-21-31(44-33(36)40)32(39)34-29(18-23-6-4-3-5-7-23)30(38)20-35(19-24-8-9-24)45(41,42)28-16-14-27(43-2)15-17-28/h3-7,10-17,24,29-31,38H,8-9,18-21H2,1-2H3,(H,34,39)/t29-,30+,31-/m0/s1
InChIKey
ORFHUHJBECIJRM-YPKYBTACSA-N
Compound name
(5S)-3-(4-acetylphenyl)-N-[(2S,3R)-4-[cyclopropylmethyl-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-oxo-1,3-oxazolidine-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

635.23016 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 636.23744 232.8
[M+Na]+ 658.21938 232.5
[M-H]- 634.22288 245.9
[M+NH4]+ 653.26398 226.9
[M+K]+ 674.19332 231.2
[M+H-H2O]+ 618.22742 224.6
[M+HCOO]- 680.22836 243.0
[M+CH3COO]- 694.24401 267.4
[M+Na-2H]- 656.20483 229.7
[M]+ 635.22961 240.0
[M]- 635.23071 240.0
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