PubChemLite - 2''-galloylastragalin (C28H24O15)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)O

InChI

InChI=1S/C28H24O15/c29-9-18-21(36)23(38)26(42-27(39)11-5-15(33)20(35)16(34)6-11)28(41-18)43-25-22(37)19-14(32)7-13(31)8-17(19)40-24(25)10-1-3-12(30)4-2-10/h1-8,18,21,23,26,28-36,38H,9H2

InChIKey

UWIQWJHBYRTKAL-UHFFFAOYSA-N

Compound name

[2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3,4,5-trihydroxybenzoate

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]+	601.11878	231.7
[M+Na]+	623.10072	233.7
[M+NH4]+	618.14532	232.6
[M+K]+	639.07466	238.1
[M-H]-	599.10422	226.6
[M+Na-2H]-	621.08617	251.3
[M]+	600.11095	230.7
[M]-	600.11205	230.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

601.11878

231.7

[M+Na]+

623.10072

233.7

[M+NH4]+

618.14532

232.6

[M+K]+

639.07466

238.1

[M-H]-

599.10422

226.6

[M+Na-2H]-

621.08617

251.3

[M]+

600.11095

230.7

[M]-

600.11205

230.7

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

2''-galloylastragalin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe