Schembl29929170 (C25H22O10)

Structural Information

Molecular Formula

SMILES

COC1=C(C=CC(=C1)C2C(C3=C(C=CC(=C3O2)O)C4C(C(=O)C5=C(C=C(C=C5O4)O)O)O)CO)O

InChI

InChI=1S/C25H22O10/c1-33-17-6-10(2-4-14(17)28)23-13(9-26)19-12(3-5-15(29)25(19)35-23)24-22(32)21(31)20-16(30)7-11(27)8-18(20)34-24/h2-8,13,22-24,26-30,32H,9H2,1H3

InChIKey

QYCJAWYDGRZSTO-UHFFFAOYSA-N

Compound name

3,5,7-trihydroxy-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]+	483.128576	210.7
[M+Na]+	505.110518	217.9
[M-H]-	481.114024	217.5
[M+NH4]+	500.155123	215.5
[M+K]+	521.084458	216.9
[M+H-H2O]+	465.118560	203.2
[M+HCOO]-	527.119501	218.4
[M+CH3COO]-	541.135151	233.3
[M+Na-2H]-	503.095966	208.5
[M]+	482.12075142	214.2
[M]-	482.12184858	214.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

483.128576

210.7

[M+Na]+

505.110518

217.9

[M-H]-

481.114024

217.5

[M+NH4]+

500.155123

215.5

[M+K]+

521.084458

216.9

[M+H-H2O]+

465.118560

203.2

[M+HCOO]-

527.119501

218.4

[M+CH3COO]-

541.135151

233.3

[M+Na-2H]-

503.095966

208.5

[M]+

482.12075142

214.2

[M]-

482.12184858

214.2

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

Schembl29929170

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe