PubChemLite - Hydroxyethylene sulfone 18a (C32H41BrN2O5S)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=CC=C1)C)OCC(=O)N[C@@H](CC2=CC(=CC=C2)Br)[C@@H](C[C@H](CC(C)C)S(=O)(=O)C3=CC=C(C=C3)NC)O

InChI

InChI=1S/C32H41BrN2O5S/c1-21(2)16-28(41(38,39)27-14-12-26(34-5)13-15-27)19-30(36)29(18-24-10-7-11-25(33)17-24)35-31(37)20-40-32-22(3)8-6-9-23(32)4/h6-15,17,21,28-30,34,36H,16,18-20H2,1-5H3,(H,35,37)/t28-,29-,30+/m0/s1

InChIKey

ZIUYNDNWGWCFJI-OIFRRMEBSA-N

Compound name

N-[(2S,3R,5S)-1-(3-bromophenyl)-3-hydroxy-7-methyl-5-[4-(methylamino)phenyl]sulfonyloctan-2-yl]-2-(2,6-dimethylphenoxy)acetamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	645.19924	238.5
[M+Na]+	667.18118	239.9
[M-H]-	643.18468	246.4
[M+NH4]+	662.22578	241.7
[M+K]+	683.15512	228.1
[M+H-H2O]+	627.18922	233.5
[M+HCOO]-	689.19016	245.9
[M+CH3COO]-	703.20581	263.6
[M+Na-2H]-	665.16663	234.5
[M]+	644.19141	260.4
[M]-	644.19251	260.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

645.19924

238.5

[M+Na]+

667.18118

239.9

[M-H]-

643.18468

246.4

[M+NH4]+

662.22578

241.7

[M+K]+

683.15512

228.1

[M+H-H2O]+

627.18922

233.5

[M+HCOO]-

689.19016

245.9

[M+CH3COO]-

703.20581

263.6

[M+Na-2H]-

665.16663

234.5

[M]+

644.19141

260.4

[M]-

644.19251

260.4

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Hydroxyethylene sulfone 18a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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