PubChemLite - Epifisetinidol(4b->8)catechin (C30H26O11)

Structural Information

Molecular Formula

SMILES

C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=C3C=CC(=C4)O)C5=CC(=C(C=C5)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O

InChI

InChI=1S/C30H26O11/c31-14-3-4-15-24(9-14)40-29(13-2-6-18(33)21(36)8-13)27(39)25(15)26-22(37)11-19(34)16-10-23(38)28(41-30(16)26)12-1-5-17(32)20(35)7-12/h1-9,11,23,25,27-29,31-39H,10H2

InChIKey

CVPALQKJIJFGCD-UHFFFAOYSA-N

Compound name

2-(3,4-dihydroxyphenyl)-8-[2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol

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]+	563.15478	234.1
[M+Na]+	585.13672	235.6
[M-H]-	561.14022	225.1
[M+NH4]+	580.18132	231.2
[M+K]+	601.11066	238.5
[M+H-H2O]+	545.14476	222.7
[M+HCOO]-	607.14570	233.3
[M+CH3COO]-	621.16135	237.4
[M+Na-2H]-	583.12217	250.5
[M]+	562.14695	246.0
[M]-	562.14805	246.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

563.15478

234.1

[M+Na]+

585.13672

235.6

[M-H]-

561.14022

225.1

[M+NH4]+

580.18132

231.2

[M+K]+

601.11066

238.5

[M+H-H2O]+

545.14476

222.7

[M+HCOO]-

607.14570

233.3

[M+CH3COO]-

621.16135

237.4

[M+Na-2H]-

583.12217

250.5

[M]+

562.14695

246.0

[M]-

562.14805

246.0

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

Epifisetinidol(4b->8)catechin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe