CID 6539353

Hydroxyethylene sulfone 17c

Structural Information

Molecular Formula
C33H29BrCl4FNO5S
SMILES
C1=CC(=CC(=C1)Br)C[C@@H]([C@@H](C[C@H](CCC2=C(C=C(C=C2)Cl)Cl)S(=O)(=O)C3=CC=C(C=C3)F)O)NC(=O)COC4=C(C=C(C=C4)Cl)Cl
InChI
InChI=1S/C33H29BrCl4FNO5S/c34-22-3-1-2-20(14-22)15-30(40-33(42)19-45-32-13-7-24(36)17-29(32)38)31(41)18-27(10-5-21-4-6-23(35)16-28(21)37)46(43,44)26-11-8-25(39)9-12-26/h1-4,6-9,11-14,16-17,27,30-31,41H,5,10,15,18-19H2,(H,40,42)/t27-,30-,31+/m0/s1
InChIKey
OFJXLSRGQHBJLB-FKCXQASGSA-N
Compound name
N-[(2S,3R,5S)-1-(3-bromophenyl)-7-(2,4-dichlorophenyl)-5-(4-fluorophenyl)sulfonyl-3-hydroxyheptan-2-yl]-2-(2,4-dichlorophenoxy)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

788.9688 Da
Monoisotopic Mass

9.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 789.97608 237.1
[M+Na]+ 811.95802 243.8
[M-H]- 787.96152 245.5
[M+NH4]+ 807.00262 238.6
[M+K]+ 827.93196 231.2
[M+H-H2O]+ 771.96606 235.3
[M+HCOO]- 833.96700 228.1
[M+CH3COO]- 847.98265 271.1
[M+Na-2H]- 809.94347 233.5
[M]+ 788.96825 262.1
[M]- 788.96935 262.1
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.