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	231.8
[M+Na]+	603.13202	235.3
[M-H]-	579.13552	226.9
[M+NH4]+	598.17662	233.0
[M+K]+	619.10596	232.0
[M+H-H2O]+	563.14006	224.0
[M+HCOO]-	625.14100	235.0
[M+CH3COO]-	639.15665	239.2
[M+Na-2H]-	601.11747	254.2
[M]+	580.14225	240.7
[M]-	580.14335	240.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

581.15008

231.8

[M+Na]+

603.13202

235.3

[M-H]-

579.13552

226.9

[M+NH4]+

598.17662

233.0

[M+K]+

619.10596

232.0

[M+H-H2O]+

563.14006

224.0

[M+HCOO]-

625.14100

235.0

[M+CH3COO]-

639.15665

239.2

[M+Na-2H]-

601.11747

254.2

[M]+

580.14225

240.7

[M]-

580.14335

240.7

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