PubChemLite - Rustoside (C26H28O15)

Structural Information

Molecular Formula

SMILES

C1C(C(C(C(O1)OC2C(C(C(OC2OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)CO)O)O)O)O)O

InChI

InChI=1S/C26H28O15/c27-7-15-18(33)20(35)24(41-25-21(36)17(32)13(31)8-37-25)26(39-15)40-23-19(34)16-12(30)5-11(29)6-14(16)38-22(23)9-1-3-10(28)4-2-9/h1-6,13,15,17-18,20-21,24-33,35-36H,7-8H2

InChIKey

RXAXTTGJEMODPY-UHFFFAOYSA-N

Compound name

3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-5,7-dihydroxy-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]+	581.15008	230.3
[M+Na]+	603.13202	231.0
[M+NH4]+	598.17662	230.2
[M+K]+	619.10596	236.7
[M-H]-	579.13552	223.7
[M+Na-2H]-	601.11747	249.0
[M]+	580.14225	228.2
[M]-	580.14335	228.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

581.15008

230.3

[M+Na]+

603.13202

231.0

[M+NH4]+

598.17662

230.2

[M+K]+

619.10596

236.7

[M-H]-

579.13552

223.7

[M+Na-2H]-

601.11747

249.0

[M]+

580.14225

228.2

[M]-

580.14335

228.2

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

Rustoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe