PubChemLite - Phenol, 4,4'-[methylenebis[sulfonyl(e)-2,1-ethenediyl]]bis[2-methoxy-, diacetate (C23H24O10S2)

Structural Information

Molecular Formula

SMILES

CC(=O)OC1=C(C=C(C=C1)/C=C/S(=O)(=O)CS(=O)(=O)/C=C/C2=CC(=C(C=C2)OC(=O)C)OC)OC

InChI

InChI=1S/C23H24O10S2/c1-16(24)32-20-7-5-18(13-22(20)30-3)9-11-34(26,27)15-35(28,29)12-10-19-6-8-21(33-17(2)25)23(14-19)31-4/h5-14H,15H2,1-4H3/b11-9+,12-10+

InChIKey

QRJUWOKPKVXXHA-WGDLNXRISA-N

Compound name

[4-[(E)-2-[[(E)-2-(4-acetyloxy-3-methoxyphenyl)ethenyl]sulfonylmethylsulfonyl]ethenyl]-2-methoxyphenyl] acetate

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]+	525.08838	217.5
[M+Na]+	547.07032	222.1
[M-H]-	523.07382	222.8
[M+NH4]+	542.11492	222.9
[M+K]+	563.04426	218.3
[M+H-H2O]+	507.07836	208.8
[M+HCOO]-	569.07930	226.3
[M+CH3COO]-	583.09495	235.9
[M+Na-2H]-	545.05577	217.9
[M]+	524.08055	229.5
[M]-	524.08165	229.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

525.08838

217.5

[M+Na]+

547.07032

222.1

[M-H]-

523.07382

222.8

[M+NH4]+

542.11492

222.9

[M+K]+

563.04426

218.3

[M+H-H2O]+

507.07836

208.8

[M+HCOO]-

569.07930

226.3

[M+CH3COO]-

583.09495

235.9

[M+Na-2H]-

545.05577

217.9

[M]+

524.08055

229.5

[M]-

524.08165

229.5

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

Phenol, 4,4'-[methylenebis[sulfonyl(e)-2,1-ethenediyl]]bis[2-methoxy-, diacetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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