PubChemLite - 2-[[3,7-bis(3,4-dihydroxyphenyl)-4,6-dihydroxy-3,5,6,7-tetrahydro-2h-furo[3,2-g]chromen-2-yl]methyl]benzene-1,3,5-triol (C30H26O11)

Structural Information

Molecular Formula

SMILES

C1C(C(OC2=CC3=C(C(C(O3)CC4=C(C=C(C=C4O)O)O)C5=CC(=C(C=C5)O)O)C(=C21)O)C6=CC(=C(C=C6)O)O)O

InChI

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

InChIKey

FFCVTFZKQFEUKL-UHFFFAOYSA-N

Compound name

2-[[3,7-bis(3,4-dihydroxyphenyl)-4,6-dihydroxy-3,5,6,7-tetrahydro-2H-furo[3,2-g]chromen-2-yl]methyl]benzene-1,3,5-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	231.4
[M+Na]+	585.13672	239.4
[M-H]-	561.14022	229.7
[M+NH4]+	580.18132	234.9
[M+K]+	601.11066	237.3
[M+H-H2O]+	545.14476	222.1
[M+HCOO]-	607.14570	236.8
[M+CH3COO]-	621.16135	240.8
[M+Na-2H]-	583.12217	249.9
[M]+	562.14695	248.5
[M]-	562.14805	248.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

563.15478

231.4

[M+Na]+

585.13672

239.4

[M-H]-

561.14022

229.7

[M+NH4]+

580.18132

234.9

[M+K]+

601.11066

237.3

[M+H-H2O]+

545.14476

222.1

[M+HCOO]-

607.14570

236.8

[M+CH3COO]-

621.16135

240.8

[M+Na-2H]-

583.12217

249.9

[M]+

562.14695

248.5

[M]-

562.14805

248.5

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

2-[[3,7-bis(3,4-dihydroxyphenyl)-4,6-dihydroxy-3,5,6,7-tetrahydro-2h-furo[3,2-g]chromen-2-yl]methyl]benzene-1,3,5-triol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe