PubChemLite - Hydroxyethylene sulfone 18b (C33H43BrN2O5S)

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)N(C)C)O

InChI

InChI=1S/C33H43BrN2O5S/c1-22(2)17-29(42(39,40)28-15-13-27(14-16-28)36(5)6)20-31(37)30(19-25-11-8-12-26(34)18-25)35-32(38)21-41-33-23(3)9-7-10-24(33)4/h7-16,18,22,29-31,37H,17,19-21H2,1-6H3,(H,35,38)/t29-,30-,31+/m0/s1

InChIKey

CKOGZEIBYRMITE-RWSKJCERSA-N

Compound name

N-[(2S,3R,5S)-1-(3-bromophenyl)-5-[4-(dimethylamino)phenyl]sulfonyl-3-hydroxy-7-methyloctan-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]+	659.21488	242.2
[M+Na]+	681.19682	243.3
[M-H]-	657.20032	251.2
[M+NH4]+	676.24142	245.3
[M+K]+	697.17076	232.7
[M+H-H2O]+	641.20486	237.0
[M+HCOO]-	703.20580	249.7
[M+CH3COO]-	717.22145	268.8
[M+Na-2H]-	679.18227	237.2
[M]+	658.20705	265.5
[M]-	658.20815	265.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

659.21488

242.2

[M+Na]+

681.19682

243.3

[M-H]-

657.20032

251.2

[M+NH4]+

676.24142

245.3

[M+K]+

697.17076

232.7

[M+H-H2O]+

641.20486

237.0

[M+HCOO]-

703.20580

249.7

[M+CH3COO]-

717.22145

268.8

[M+Na-2H]-

679.18227

237.2

[M]+

658.20705

265.5

[M]-

658.20815

265.5

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

Hydroxyethylene sulfone 18b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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