CID 6539354

Hydroxyethylene sulfone 17d

Structural Information

Molecular Formula
C34H32Br2Cl2FNO6S
SMILES
COC1=C(C=C(C(=C1)C(=O)N[C@@H](CC2=CC(=CC=C2)Br)[C@@H](C[C@H](CCC3=C(C=C(C=C3)Cl)Cl)S(=O)(=O)C4=CC=C(C=C4)F)O)Br)OC
InChI
InChI=1S/C34H32Br2Cl2FNO6S/c1-45-32-18-27(28(36)19-33(32)46-2)34(42)40-30(15-20-4-3-5-22(35)14-20)31(41)17-26(11-7-21-6-8-23(37)16-29(21)38)47(43,44)25-12-9-24(39)10-13-25/h3-6,8-10,12-14,16,18-19,26,30-31,41H,7,11,15,17H2,1-2H3,(H,40,42)/t26-,30-,31+/m0/s1
InChIKey
LRXXOCWTBBVHKW-HOSFBAFGSA-N
Compound name
2-bromo-N-[(2S,3R,5S)-1-(3-bromophenyl)-7-(2,4-dichlorophenyl)-5-(4-fluorophenyl)sulfonyl-3-hydroxyheptan-2-yl]-4,5-dimethoxybenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

828.96783 Da
Monoisotopic Mass

9.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 829.97511 236.3
[M+Na]+ 851.95705 241.3
[M-H]- 827.96055 246.0
[M+NH4]+ 847.00165 238.5
[M+K]+ 867.93099 226.0
[M+H-H2O]+ 811.96509 240.7
[M+HCOO]- 873.96603 233.6
[M+CH3COO]- 887.98168 272.5
[M+Na-2H]- 849.94250 233.2
[M]+ 828.96728 275.7
[M]- 828.96838 275.7
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.