PubChemLite - Fleminone (C26H28O6)

Structural Information

Molecular Formula

SMILES

CC(=CCC1=C(C2=C(C3=C1OC(C=C3)(C)C)OC(CC2=O)C4=C(C=C(C=C4)OC)O)O)C

InChI

InChI=1S/C26H28O6/c1-14(2)6-8-17-23(29)22-20(28)13-21(16-9-7-15(30-5)12-19(16)27)31-25(22)18-10-11-26(3,4)32-24(17)18/h6-7,9-12,21,27,29H,8,13H2,1-5H3

InChIKey

BCGZYQZPALWTAY-UHFFFAOYSA-N

Compound name

5-hydroxy-2-(2-hydroxy-4-methoxyphenyl)-8,8-dimethyl-6-(3-methylbut-2-enyl)-2,3-dihydropyrano[2,3-h]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]+	437.19588	207.3
[M+Na]+	459.17782	215.3
[M-H]-	435.18132	214.5
[M+NH4]+	454.22242	217.2
[M+K]+	475.15176	213.1
[M+H-H2O]+	419.18586	198.5
[M+HCOO]-	481.18680	217.6
[M+CH3COO]-	495.20245	231.9
[M+Na-2H]-	457.16327	207.4
[M]+	436.18805	211.3
[M]-	436.18915	211.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

437.19588

207.3

[M+Na]+

459.17782

215.3

[M-H]-

435.18132

214.5

[M+NH4]+

454.22242

217.2

[M+K]+

475.15176

213.1

[M+H-H2O]+

419.18586

198.5

[M+HCOO]-

481.18680

217.6

[M+CH3COO]-

495.20245

231.9

[M+Na-2H]-

457.16327

207.4

[M]+

436.18805

211.3

[M]-

436.18915

211.3

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

Fleminone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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