PubChemLite - 96291-04-2 (C25H22O9)

Structural Information

Molecular Formula

SMILES

COC1=C(C=CC(=C1)C2C(C3=C(C=CC(=C3O2)O)C4CC(=O)C5=C(C=C(C=C5O4)O)O)CO)O

InChI

InChI=1S/C25H22O9/c1-32-20-6-11(2-4-15(20)28)24-14(10-26)22-13(3-5-16(29)25(22)34-24)19-9-18(31)23-17(30)7-12(27)8-21(23)33-19/h2-8,14,19,24,26-30H,9-10H2,1H3

InChIKey

ODFCTVKAFKIYJI-UHFFFAOYSA-N

Compound name

5,7-dihydroxy-2-[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-4-yl]-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]+	467.13365	207.6
[M+Na]+	489.11559	215.0
[M-H]-	465.11909	215.3
[M+NH4]+	484.16019	213.6
[M+K]+	505.08953	213.3
[M+H-H2O]+	449.12363	199.9
[M+HCOO]-	511.12457	216.9
[M+CH3COO]-	525.14022	215.3
[M+Na-2H]-	487.10104	206.0
[M]+	466.12582	210.8
[M]-	466.12692	210.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

467.13365

207.6

[M+Na]+

489.11559

215.0

[M-H]-

465.11909

215.3

[M+NH4]+

484.16019

213.6

[M+K]+

505.08953

213.3

[M+H-H2O]+

449.12363

199.9

[M+HCOO]-

511.12457

216.9

[M+CH3COO]-

525.14022

215.3

[M+Na-2H]-

487.10104

206.0

[M]+

466.12582

210.8

[M]-

466.12692

210.8

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

96291-04-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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