PubChemLite - Physcion-beta -d-glucoside (C28H32O15)

Structural Information

Molecular Formula

SMILES

CC1=CC2=C(C(=C1)OC3C(C(C(C(O3)COC4C(C(C(C(O4)CO)O)O)O)O)O)O)C(=O)C5=C(C2=O)C=C(C=C5O)OC

InChI

InChI=1S/C28H32O15/c1-9-3-11-18(22(34)17-12(19(11)31)5-10(39-2)6-13(17)30)14(4-9)41-28-26(38)24(36)21(33)16(43-28)8-40-27-25(37)23(35)20(32)15(7-29)42-27/h3-6,15-16,20-21,23-30,32-33,35-38H,7-8H2,1-2H3

InChIKey

LHWONDXFTUKXDH-UHFFFAOYSA-N

Compound name

1-hydroxy-3-methoxy-6-methyl-8-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione

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]+	609.18141	235.2
[M+Na]+	631.16335	235.7
[M+NH4]+	626.20795	234.9
[M+K]+	647.13729	241.1
[M-H]-	607.16685	228.6
[M+Na-2H]-	629.14880	253.4
[M]+	608.17358	233.0
[M]-	608.17468	233.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

609.18141

235.2

[M+Na]+

631.16335

235.7

[M+NH4]+

626.20795

234.9

[M+K]+

647.13729

241.1

[M-H]-

607.16685

228.6

[M+Na-2H]-

629.14880

253.4

[M]+

608.17358

233.0

[M]-

608.17468

233.0

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

Physcion-beta -d-glucoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe