CID 16006041

Chembl247971

Structural Information

Molecular Formula
C32H37N3O8S
SMILES
COC1=CC(=CC=C1)S(=O)(=O)N(C[C@@H]2CCCO2)C[C@H]([C@H](CC3=CC=CC=C3)NC(=O)[C@@H]4CN(C(=O)O4)C5=CC=CC=C5)O
InChI
InChI=1S/C32H37N3O8S/c1-41-25-14-8-16-27(19-25)44(39,40)34(20-26-15-9-17-42-26)21-29(36)28(18-23-10-4-2-5-11-23)33-31(37)30-22-35(32(38)43-30)24-12-6-3-7-13-24/h2-8,10-14,16,19,26,28-30,36H,9,15,17-18,20-22H2,1H3,(H,33,37)/t26-,28-,29+,30-/m0/s1
InChIKey
BKVPEHBIRUOJPV-OGAWYMSISA-N
Compound name
(5S)-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)sulfonyl-[[(2S)-oxolan-2-yl]methyl]amino]-1-phenylbutan-2-yl]-2-oxo-3-phenyl-1,3-oxazolidine-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

623.23016 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 624.23744 240.3
[M+Na]+ 646.21938 237.8
[M-H]- 622.22288 254.5
[M+NH4]+ 641.26398 239.1
[M+K]+ 662.19332 239.1
[M+H-H2O]+ 606.22742 231.8
[M+HCOO]- 668.22836 249.5
[M+CH3COO]- 682.24401 262.2
[M+Na-2H]- 644.20483 236.1
[M]+ 623.22961 243.2
[M]- 623.23071 243.2
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.