3,8-di-c-glucopyranosyldiosmetin (C28H32O16)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)C4C(C(C(C(O4)CO)O)O)O)C5C(C(C(C(O5)CO)O)O)O)O

InChI

InChI=1S/C28H32O16/c1-41-12-3-2-8(4-9(12)31)25-17(28-24(40)22(38)19(35)14(7-30)43-28)20(36)15-10(32)5-11(33)16(26(15)44-25)27-23(39)21(37)18(34)13(6-29)42-27/h2-5,13-14,18-19,21-24,27-35,37-40H,6-7H2,1H3

InChIKey

OZSVEJJFZRCNON-UHFFFAOYSA-N

Compound name

5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,8-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]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]+	625.176276	236.5
[M+Na]+	647.158218	240.8
[M-H]-	623.161724	232.4
[M+NH4]+	642.202823	238.2
[M+K]+	663.132158	237.1
[M+H-H2O]+	607.166260	230.4
[M+HCOO]-	669.167201	240.1
[M+CH3COO]-	683.182851	244.1
[M+Na-2H]-	645.143666	260.9
[M]+	624.16845142	246.3
[M]-	624.16954858	246.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

625.176276

236.5

[M+Na]+

647.158218

240.8

[M-H]-

623.161724

232.4

[M+NH4]+

642.202823

238.2

[M+K]+

663.132158

237.1

[M+H-H2O]+

607.166260

230.4

[M+HCOO]-

669.167201

240.1

[M+CH3COO]-

683.182851

244.1

[M+Na-2H]-

645.143666

260.9

[M]+

624.16845142

246.3

[M]-

624.16954858

246.3

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

3,8-di-c-glucopyranosyldiosmetin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe