PubChemLite - 3'-hydroxyepiglucoisatisin (C21H26N2O13S2)

Structural Information

Molecular Formula

SMILES

C=CC(C/C(=N/OS(=O)(=O)O)/SC1C(C(C(C(O1)CO)O)O)O)OC(=O)CC2(C3=CC=CC=C3NC2=O)O

InChI

InChI=1S/C21H26N2O13S2/c1-2-10(34-15(25)8-21(30)11-5-3-4-6-12(11)22-20(21)29)7-14(23-36-38(31,32)33)37-19-18(28)17(27)16(26)13(9-24)35-19/h2-6,10,13,16-19,24,26-28,30H,1,7-9H2,(H,22,29)(H,31,32,33)/b23-14-

InChIKey

AQPPOCSFZKVLSF-UCQKPKSFSA-N

Compound name

[(5Z)-5-sulfooxyimino-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpent-1-en-3-yl] 2-(3-hydroxy-2-oxo-1H-indol-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]+	579.09493	208.2
[M+Na]+	601.07687	213.4
[M-H]-	577.08037	206.0
[M+NH4]+	596.12147	210.4
[M+K]+	617.05081	208.2
[M+H-H2O]+	561.08491	211.1
[M+HCOO]-	623.08585	212.7
[M+CH3COO]-	637.10150	240.5
[M+Na-2H]-	599.06232	224.8
[M]+	578.08710	223.2
[M]-	578.08820	223.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

579.09493

208.2

[M+Na]+

601.07687

213.4

[M-H]-

577.08037

206.0

[M+NH4]+

596.12147

210.4

[M+K]+

617.05081

208.2

[M+H-H2O]+

561.08491

211.1

[M+HCOO]-

623.08585

212.7

[M+CH3COO]-

637.10150

240.5

[M+Na-2H]-

599.06232

224.8

[M]+

578.08710

223.2

[M]-

578.08820

223.2

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

3'-hydroxyepiglucoisatisin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe