PubChemLite - [2-acetoxy-5-[(e)-2-[[(e)-2-(3,4-diacetoxy-5-methoxy-phenyl)vinyl]sulfonylmethylsulfonyl]vinyl]-3-methoxy-phenyl] acetate (C27H28O14S2)

Structural Information

Molecular Formula

SMILES

CC(=O)OC1=CC(=CC(=C1OC(=O)C)OC)/C=C/S(=O)(=O)CS(=O)(=O)/C=C/C2=CC(=C(C(=C2)OC(=O)C)OC(=O)C)OC

InChI

InChI=1S/C27H28O14S2/c1-16(28)38-24-13-20(11-22(36-5)26(24)40-18(3)30)7-9-42(32,33)15-43(34,35)10-8-21-12-23(37-6)27(41-19(4)31)25(14-21)39-17(2)29/h7-14H,15H2,1-6H3/b9-7+,10-8+

InChIKey

GVRNYRSAMIUXHS-FIFLTTCUSA-N

Compound name

[2-acetyloxy-5-[(E)-2-[[(E)-2-(3,4-diacetyloxy-5-methoxyphenyl)ethenyl]sulfonylmethylsulfonyl]ethenyl]-3-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]+	641.09932	234.0
[M+Na]+	663.08126	244.7
[M-H]-	639.08476	243.8
[M+NH4]+	658.12586	255.5
[M+K]+	679.05520	235.4
[M+H-H2O]+	623.08930	225.0
[M+HCOO]-	685.09024	258.5
[M+CH3COO]-	699.10589	257.5
[M+Na-2H]-	661.06671	233.7
[M]+	640.09149	246.4
[M]-	640.09259	246.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

641.09932

234.0

[M+Na]+

663.08126

244.7

[M-H]-

639.08476

243.8

[M+NH4]+

658.12586

255.5

[M+K]+

679.05520

235.4

[M+H-H2O]+

623.08930

225.0

[M+HCOO]-

685.09024

258.5

[M+CH3COO]-

699.10589

257.5

[M+Na-2H]-

661.06671

233.7

[M]+

640.09149

246.4

[M]-

640.09259

246.4

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

[2-acetoxy-5-[(e)-2-[[(e)-2-(3,4-diacetoxy-5-methoxy-phenyl)vinyl]sulfonylmethylsulfonyl]vinyl]-3-methoxy-phenyl] acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe