Glucoaubrietin (C15H21NO10S2)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=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/c1-24-9-4-2-8(3-5-9)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

OYRNEHKPHKBUCL-LFHLZQBKSA-N

Compound name

[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-(4-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]+	440.067976	189.9
[M+Na]+	462.049918	191.8
[M-H]-	438.053424	190.0
[M+NH4]+	457.094523	194.6
[M+K]+	478.023858	189.3
[M+H-H2O]+	422.057960	182.7
[M+HCOO]-	484.058901	193.0
[M+CH3COO]-	498.074551	217.4
[M+Na-2H]-	460.035366	190.8
[M]+	439.06015142	193.3
[M]-	439.06124858	193.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

440.067976

189.9

[M+Na]+

462.049918

191.8

[M-H]-

438.053424

190.0

[M+NH4]+

457.094523

194.6

[M+K]+

478.023858

189.3

[M+H-H2O]+

422.057960

182.7

[M+HCOO]-

484.058901

193.0

[M+CH3COO]-

498.074551

217.4

[M+Na-2H]-

460.035366

190.8

[M]+

439.06015142

193.3

[M]-

439.06124858

193.3

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

Glucoaubrietin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe