PubChemLite - Myricatin (C22H16O15S)

Structural Information

Molecular Formula

SMILES

C1=C(C=C(C(=C1O)O)OS(=O)(=O)O)C2C(C(=O)C3=C(C=C(C=C3O2)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O

InChI

InChI=1S/C22H16O15S/c23-9-5-10(24)16-14(6-9)35-20(7-1-13(27)18(29)15(4-7)37-38(32,33)34)21(19(16)30)36-22(31)8-2-11(25)17(28)12(26)3-8/h1-6,20-21,23-29H,(H,32,33,34)

InChIKey

NIOPKCMFVWJHLB-UHFFFAOYSA-N

Compound name

[2-(3,4-dihydroxy-5-sulfooxyphenyl)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-3-yl] 3,4,5-trihydroxybenzoate

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]+	553.02828	217.8
[M+Na]+	575.01022	225.1
[M-H]-	551.01372	216.5
[M+NH4]+	570.05482	220.7
[M+K]+	590.98416	215.9
[M+H-H2O]+	535.01826	206.2
[M+HCOO]-	597.01920	223.0
[M+CH3COO]-	611.03485	239.8
[M+Na-2H]-	572.99567	237.4
[M]+	552.02045	233.1
[M]-	552.02155	233.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

553.02828

217.8

[M+Na]+

575.01022

225.1

[M-H]-

551.01372

216.5

[M+NH4]+

570.05482

220.7

[M+K]+

590.98416

215.9

[M+H-H2O]+

535.01826

206.2

[M+HCOO]-

597.01920

223.0

[M+CH3COO]-

611.03485

239.8

[M+Na-2H]-

572.99567

237.4

[M]+

552.02045

233.1

[M]-

552.02155

233.1

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

Myricatin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe