PubChemLite - 1,2,3-benzenetriol, 5,5'-[methylenebis[sulfonyl(e)-2,1-ethenediyl]]bis-, hexaacetate (C29H28O16S2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C29H28O16S2/c1-16(30)40-24-11-22(12-25(41-17(2)31)28(24)44-20(5)34)7-9-46(36,37)15-47(38,39)10-8-23-13-26(42-18(3)32)29(45-21(6)35)27(14-23)43-19(4)33/h7-14H,15H2,1-6H3/b9-7+,10-8+

InChIKey

PYFNQAWEEGKJQX-FIFLTTCUSA-N

Compound name

[2,3-diacetyloxy-5-[(E)-2-[[(E)-2-(3,4,5-triacetyloxyphenyl)ethenyl]sulfonylmethylsulfonyl]ethenyl]phenyl] 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]+	697.08913	257.1
[M+Na]+	719.07107	264.2
[M-H]-	695.07457	267.2
[M+NH4]+	714.11567	279.0
[M+K]+	735.04501	259.1
[M+H-H2O]+	679.07911	260.0
[M+HCOO]-	741.08005	272.8
[M+CH3COO]-	755.09570	266.3
[M+Na-2H]-	717.05652	246.3
[M]+	696.08130	266.9
[M]-	696.08240	266.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

697.08913

257.1

[M+Na]+

719.07107

264.2

[M-H]-

695.07457

267.2

[M+NH4]+

714.11567

279.0

[M+K]+

735.04501

259.1

[M+H-H2O]+

679.07911

260.0

[M+HCOO]-

741.08005

272.8

[M+CH3COO]-

755.09570

266.3

[M+Na-2H]-

717.05652

246.3

[M]+

696.08130

266.9

[M]-

696.08240

266.9

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

1,2,3-benzenetriol, 5,5'-[methylenebis[sulfonyl(e)-2,1-ethenediyl]]bis-, hexaacetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe