PubChemLite - Okanin 3,4,3'-trimethyl ether 4'-glucoside (C24H28O11)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)/C=C/C(=O)C2=C(C(=C(C=C2)OC3C(C(C(C(O3)CO)O)O)O)OC)O)OC

InChI

InChI=1S/C24H28O11/c1-31-15-8-5-12(10-17(15)32-2)4-7-14(26)13-6-9-16(23(33-3)19(13)27)34-24-22(30)21(29)20(28)18(11-25)35-24/h4-10,18,20-22,24-25,27-30H,11H2,1-3H3/b7-4+

InChIKey

AMJJFXGJSSDKHJ-QPJJXVBHSA-N

Compound name

(E)-3-(3,4-dimethoxyphenyl)-1-[2-hydroxy-3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-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]+	493.17043	211.9
[M+Na]+	515.15237	215.8
[M-H]-	491.15587	215.9
[M+NH4]+	510.19697	214.1
[M+K]+	531.12631	215.8
[M+H-H2O]+	475.16041	202.2
[M+HCOO]-	537.16135	222.1
[M+CH3COO]-	551.17700	234.2
[M+Na-2H]-	513.13782	207.1
[M]+	492.16260	216.6
[M]-	492.16370	216.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

493.17043

211.9

[M+Na]+

515.15237

215.8

[M-H]-

491.15587

215.9

[M+NH4]+

510.19697

214.1

[M+K]+

531.12631

215.8

[M+H-H2O]+

475.16041

202.2

[M+HCOO]-

537.16135

222.1

[M+CH3COO]-

551.17700

234.2

[M+Na-2H]-

513.13782

207.1

[M]+

492.16260

216.6

[M]-

492.16370

216.6

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

Okanin 3,4,3'-trimethyl ether 4'-glucoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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