PubChemLite - Chebi:185253 (C22H31NO15S2)

Structural Information

Molecular Formula

SMILES

CC1C(C(C(C(O1)OC2=CC=C(C=C2)C/C(=N\OS(=O)(=O)O)/SC3C(C(C(C(O3)CO)O)O)O)O)O)OC(=O)C

InChI

InChI=1S/C22H31NO15S2/c1-9-20(35-10(2)25)17(28)18(29)21(34-9)36-12-5-3-11(4-6-12)7-14(23-38-40(31,32)33)39-22-19(30)16(27)15(26)13(8-24)37-22/h3-6,9,13,15-22,24,26-30H,7-8H2,1-2H3,(H,31,32,33)/b23-14+

InChIKey

GYVDCHYBTDOMRS-OEAKJJBVSA-N

Compound name

[4,5-dihydroxy-2-methyl-6-[4-[(2E)-2-sulfooxyimino-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethyl]phenoxy]oxan-3-yl] 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]+	614.12078	231.7
[M+Na]+	636.10272	236.1
[M-H]-	612.10622	229.0
[M+NH4]+	631.14732	233.6
[M+K]+	652.07666	229.7
[M+H-H2O]+	596.11076	222.2
[M+HCOO]-	658.11170	235.5
[M+CH3COO]-	672.12735	252.0
[M+Na-2H]-	634.08817	255.1
[M]+	613.11295	245.7
[M]-	613.11405	245.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

614.12078

231.7

[M+Na]+

636.10272

236.1

[M-H]-

612.10622

229.0

[M+NH4]+

631.14732

233.6

[M+K]+

652.07666

229.7

[M+H-H2O]+

596.11076

222.2

[M+HCOO]-

658.11170

235.5

[M+CH3COO]-

672.12735

252.0

[M+Na-2H]-

634.08817

255.1

[M]+

613.11295

245.7

[M]-

613.11405

245.7

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

Chebi:185253

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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