PubChemLite - (((2-(3-methoxyphenyl)-1-(((2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)sulfanyl)ethylidene)amino)oxy)sulfonic acid potassium hydride (C15H21NO10S2)

Structural Information

Molecular Formula

SMILES

COC1=CC=CC(=C1)CC(=NOS(=O)(=O)O)S[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O

InChI

InChI=1S/C15H21NO10S2/c1-24-9-4-2-3-8(5-9)6-11(16-26-28(21,22)23)27-15-14(20)13(19)12(18)10(7-17)25-15/h2-5,10,12-15,17-20H,6-7H2,1H3,(H,21,22,23)/t10-,12-,13+,14-,15+/m1/s1

InChIKey

RYDIUEJGEAUJAI-LFHLZQBKSA-N

Compound name

[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-(3-methoxyphenyl)-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]+	440.06798	189.9
[M+Na]+	462.04992	191.8
[M-H]-	438.05342	190.0
[M+NH4]+	457.09452	194.6
[M+K]+	478.02386	189.3
[M+H-H2O]+	422.05796	182.7
[M+HCOO]-	484.05890	193.0
[M+CH3COO]-	498.07455	217.4
[M+Na-2H]-	460.03537	190.8
[M]+	439.06015	193.3
[M]-	439.06125	193.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

440.06798

189.9

[M+Na]+

462.04992

191.8

[M-H]-

438.05342

190.0

[M+NH4]+

457.09452

194.6

[M+K]+

478.02386

189.3

[M+H-H2O]+

422.05796

182.7

[M+HCOO]-

484.05890

193.0

[M+CH3COO]-

498.07455

217.4

[M+Na-2H]-

460.03537

190.8

[M]+

439.06015

193.3

[M]-

439.06125

193.3

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

(((2-(3-methoxyphenyl)-1-(((2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)sulfanyl)ethylidene)amino)oxy)sulfonic acid potassium hydride

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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