PubChemLite - 7,8,4'-trihydroxy-3',5'-dimethoxyflavanone 4'-o-glucoside (C23H26O12)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC(=C1OC2C(C(C(C(O2)CO)O)O)O)OC)C3CC(=O)C4=C(O3)C(=C(C=C4)O)O

InChI

InChI=1S/C23H26O12/c1-31-14-5-9(13-7-12(26)10-3-4-11(25)17(27)21(10)33-13)6-15(32-2)22(14)35-23-20(30)19(29)18(28)16(8-24)34-23/h3-6,13,16,18-20,23-25,27-30H,7-8H2,1-2H3

InChIKey

PZCWNNWPQYVBEG-UHFFFAOYSA-N

Compound name

2-[3,5-dimethoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7,8-dihydroxy-2,3-dihydrochromen-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]+	495.14971	212.6
[M+Na]+	517.13165	217.1
[M-H]-	493.13515	217.2
[M+NH4]+	512.17625	213.8
[M+K]+	533.10559	218.9
[M+H-H2O]+	477.13969	202.9
[M+HCOO]-	539.14063	218.0
[M+CH3COO]-	553.15628	235.9
[M+Na-2H]-	515.11710	209.9
[M]+	494.14188	215.9
[M]-	494.14298	215.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

495.14971

212.6

[M+Na]+

517.13165

217.1

[M-H]-

493.13515

217.2

[M+NH4]+

512.17625

213.8

[M+K]+

533.10559

218.9

[M+H-H2O]+

477.13969

202.9

[M+HCOO]-

539.14063

218.0

[M+CH3COO]-

553.15628

235.9

[M+Na-2H]-

515.11710

209.9

[M]+

494.14188

215.9

[M]-

494.14298

215.9

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

7,8,4'-trihydroxy-3',5'-dimethoxyflavanone 4'-o-glucoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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