PubChemLite - Sinalbin (C14H19NO10S2)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C/C(=N/OS(=O)(=O)O)/S[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O

InChI

InChI=1S/C14H19NO10S2/c16-6-9-11(18)12(19)13(20)14(24-9)26-10(15-25-27(21,22)23)5-7-1-3-8(17)4-2-7/h1-4,9,11-14,16-20H,5-6H2,(H,21,22,23)/b15-10-/t9-,11-,12+,13-,14+/m1/s1

InChIKey

WWBNBPSEKLOHJU-RFEZBLSLSA-N

Compound name

[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-2-(4-hydroxyphenyl)-N-sulfooxyethanimidothioate

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]+	426.05232	185.6
[M+Na]+	448.03426	187.4
[M-H]-	424.03776	184.4
[M+NH4]+	443.07886	190.1
[M+K]+	464.00820	184.3
[M+H-H2O]+	408.04230	178.7
[M+HCOO]-	470.04324	187.5
[M+CH3COO]-	484.05889	212.8
[M+Na-2H]-	446.01971	186.5
[M]+	425.04449	186.9
[M]-	425.04559	186.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

426.05232

185.6

[M+Na]+

448.03426

187.4

[M-H]-

424.03776

184.4

[M+NH4]+

443.07886

190.1

[M+K]+

464.00820

184.3

[M+H-H2O]+

408.04230

178.7

[M+HCOO]-

470.04324

187.5

[M+CH3COO]-

484.05889

212.8

[M+Na-2H]-

446.01971

186.5

[M]+

425.04449

186.9

[M]-

425.04559

186.9

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

Sinalbin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe