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	209.6
[M+Na]+	489.11559	222.4
[M+NH4]+	484.16019	214.1
[M+K]+	505.08953	220.4
[M-H]-	465.11909	215.4
[M+Na-2H]-	487.10104	210.2
[M]+	466.12582	212.9
[M]-	466.12692	212.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

467.13365

209.6

[M+Na]+

489.11559

222.4

[M+NH4]+

484.16019

214.1

[M+K]+

505.08953

220.4

[M-H]-

465.11909

215.4

[M+Na-2H]-

487.10104

210.2

[M]+

466.12582

212.9

[M]-

466.12692

212.9

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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