PubChemLite - Ternoside (C26H28O14)

Structural Information

Molecular Formula

SMILES

CC(C1C(C(C(O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)OC4C(C(C(O4)CO)O)O)C5=CC=C(C=C5)O)O)O)O)O

InChI

InChI=1S/C26H28O14/c1-9(28)22-19(33)21(35)25(39-22)36-12-6-13(30)16-14(7-12)37-23(10-2-4-11(29)5-3-10)24(18(16)32)40-26-20(34)17(31)15(8-27)38-26/h2-7,9,15,17,19-22,25-31,33-35H,8H2,1H3

InChIKey

POYDZVHXYJSOOS-UHFFFAOYSA-N

Compound name

7-[3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]oxy-3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)chromen-4-one

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]+	565.15518	234.1
[M+Na]+	587.13712	238.6
[M-H]-	563.14062	233.1
[M+NH4]+	582.18172	236.7
[M+K]+	603.11106	242.2
[M+H-H2O]+	547.14516	225.3
[M+HCOO]-	609.14610	238.4
[M+CH3COO]-	623.16175	242.4
[M+Na-2H]-	585.12257	249.5
[M]+	564.14735	244.0
[M]-	564.14845	244.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

565.15518

234.1

[M+Na]+

587.13712

238.6

[M-H]-

563.14062

233.1

[M+NH4]+

582.18172

236.7

[M+K]+

603.11106

242.2

[M+H-H2O]+

547.14516

225.3

[M+HCOO]-

609.14610

238.4

[M+CH3COO]-

623.16175

242.4

[M+Na-2H]-

585.12257

249.5

[M]+

564.14735

244.0

[M]-

564.14845

244.0

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

Ternoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe