PubChemLite - Octahydroxy(methyl)[?]dione (C20H18O13)

Structural Information

Molecular Formula

SMILES

CC1C(C2C(C(O1)O)OC(=O)C3=CC(=C(C(=C3C4=C(C(=C(C=C4C(=O)O2)O)O)O)O)O)O)O

InChI

InChI=1S/C20H18O13/c1-4-11(23)16-17(20(30)31-4)33-19(29)6-3-8(22)13(25)15(27)10(6)9-5(18(28)32-16)2-7(21)12(24)14(9)26/h2-4,11,16-17,20-27,30H,1H3

InChIKey

VYHRDFXHRUUEDN-UHFFFAOYSA-N

Compound name

3,4,5,11,14,20,21,22-octahydroxy-13-methyl-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaene-8,17-dione

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]+	467.08202	227.1
[M+Na]+	489.06396	230.7
[M-H]-	465.06746	220.5
[M+NH4]+	484.10856	227.2
[M+K]+	505.03790	222.3
[M+H-H2O]+	449.07200	215.9
[M+HCOO]-	511.07294	229.3
[M+CH3COO]-	525.08859	228.4
[M+Na-2H]-	487.04941	244.8
[M]+	466.07419	232.1
[M]-	466.07529	232.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

467.08202

227.1

[M+Na]+

489.06396

230.7

[M-H]-

465.06746

220.5

[M+NH4]+

484.10856

227.2

[M+K]+

505.03790

222.3

[M+H-H2O]+

449.07200

215.9

[M+HCOO]-

511.07294

229.3

[M+CH3COO]-

525.08859

228.4

[M+Na-2H]-

487.04941

244.8

[M]+

466.07419

232.1

[M]-

466.07529

232.1

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

Octahydroxy(methyl)[?]dione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe