PubChemLite - {2,6-dihydroxy-4-[4-hydroxy-7-(hydroxymethyl)-11-oxo-2,8-dioxatricyclo[7.3.1.0,(1)(3)]trideca-1(12),3,5(13),6,9-pentaen-3-yl]phenoxy}dihydroxyoxo-lambda-sulfanylium (C18H12O11S)

Structural Information

Molecular Formula

SMILES

C1=C(C=C(C(=C1O)OS(=O)(=O)O)O)C2=C(C3=C4C(=CC(=O)C=C4O2)OC(=C3)CO)O

InChI

InChI=1S/C18H12O11S/c19-6-9-5-10-15-13(27-9)3-8(20)4-14(15)28-17(16(10)23)7-1-11(21)18(12(22)2-7)29-30(24,25)26/h1-5,19,21-23H,6H2,(H,24,25,26)

InChIKey

GKLJHKNETPWJSD-UHFFFAOYSA-N

Compound name

[2,6-dihydroxy-4-[4-hydroxy-7-(hydroxymethyl)-11-oxo-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,9-pentaen-3-yl]phenyl] hydrogen sulfate

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]+	437.01732	193.0
[M+Na]+	458.99926	206.3
[M+NH4]+	454.04386	196.3
[M+K]+	474.97320	202.9
[M-H]-	435.00276	195.0
[M+Na-2H]-	456.98471	194.7
[M]+	436.00949	195.8
[M]-	436.01059	195.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

437.01732

193.0

[M+Na]+

458.99926

206.3

[M+NH4]+

454.04386

196.3

[M+K]+

474.97320

202.9

[M-H]-

435.00276

195.0

[M+Na-2H]-

456.98471

194.7

[M]+

436.00949

195.8

[M]-

436.01059

195.8

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

{2,6-dihydroxy-4-[4-hydroxy-7-(hydroxymethyl)-11-oxo-2,8-dioxatricyclo[7.3.1.0,(1)(3)]trideca-1(12),3,5(13),6,9-pentaen-3-yl]phenoxy}dihydroxyoxo-lambda-sulfanylium

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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