PubChemLite - Hydroxyethylene sulfone 17a (C21H34BrNO6S2)

Structural Information

Molecular Formula

SMILES

C[C@@H](C[C@H]([C@H](CC1=CC(=CC=C1)Br)NC(=O)CCS(=O)(=O)C)O)S(=O)(=O)CCC(C)C

InChI

InChI=1S/C21H34BrNO6S2/c1-15(2)8-11-31(28,29)16(3)12-20(24)19(14-17-6-5-7-18(22)13-17)23-21(25)9-10-30(4,26)27/h5-7,13,15-16,19-20,24H,8-12,14H2,1-4H3,(H,23,25)/t16-,19-,20+/m0/s1

InChIKey

DJJYLFLWPPDFRQ-FFZOFVMBSA-N

Compound name

N-[(2S,3R,5S)-1-(3-bromophenyl)-3-hydroxy-5-(3-methylbutylsulfonyl)hexan-2-yl]-3-methylsulfonylpropanamide

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]+	540.10838	200.1
[M+Na]+	562.09032	203.7
[M-H]-	538.09382	202.1
[M+NH4]+	557.13492	208.3
[M+K]+	578.06426	190.4
[M+H-H2O]+	522.09836	197.8
[M+HCOO]-	584.09930	201.8
[M+CH3COO]-	598.11495	237.2
[M+Na-2H]-	560.07577	199.2
[M]+	539.10055	223.0
[M]-	539.10165	223.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

540.10838

200.1

[M+Na]+

562.09032

203.7

[M-H]-

538.09382

202.1

[M+NH4]+

557.13492

208.3

[M+K]+

578.06426

190.4

[M+H-H2O]+

522.09836

197.8

[M+HCOO]-

584.09930

201.8

[M+CH3COO]-

598.11495

237.2

[M+Na-2H]-

560.07577

199.2

[M]+

539.10055

223.0

[M]-

539.10165

223.0

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

Hydroxyethylene sulfone 17a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe