PubChemLite - 3,8-diglucosyldiosmetin (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]+	625.17628	234.7
[M+Na]+	647.15822	235.4
[M+NH4]+	642.20282	234.8
[M+K]+	663.13216	241.5
[M-H]-	623.16172	228.5
[M+Na-2H]-	645.14367	254.4
[M]+	624.16845	232.9
[M]-	624.16955	232.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

625.17628

234.7

[M+Na]+

647.15822

235.4

[M+NH4]+

642.20282

234.8

[M+K]+

663.13216

241.5

[M-H]-

623.16172

228.5

[M+Na-2H]-

645.14367

254.4

[M]+

624.16845

232.9

[M]-

624.16955

232.9

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

3,8-diglucosyldiosmetin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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