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	234.9
[M+Na]+	631.16335	238.4
[M-H]-	607.16685	229.7
[M+NH4]+	626.20795	235.8
[M+K]+	647.13729	233.4
[M+H-H2O]+	591.17139	226.8
[M+HCOO]-	653.17233	237.8
[M+CH3COO]-	667.18798	241.9
[M+Na-2H]-	629.14880	257.1
[M]+	608.17358	241.5
[M]-	608.17468	241.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

609.18141

234.9

[M+Na]+

631.16335

238.4

[M-H]-

607.16685

229.7

[M+NH4]+

626.20795

235.8

[M+K]+

647.13729

233.4

[M+H-H2O]+

591.17139

226.8

[M+HCOO]-

653.17233

237.8

[M+CH3COO]-

667.18798

241.9

[M+Na-2H]-

629.14880

257.1

[M]+

608.17358

241.5

[M]-

608.17468

241.5

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

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