PubChemLite - Isosilybin (C25H22O10)

Structural Information

Molecular Formula

SMILES

COC1=C(C=CC(=C1)C2C(OC3=C(O2)C=CC(=C3)C4C(C(=O)C5=C(C=C(C=C5O4)O)O)O)CO)O

InChI

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

InChIKey

FDQAOULAVFHKBX-UHFFFAOYSA-N

Compound name

3,5,7-trihydroxy-2-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-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]+	483.12858	213.9
[M+Na]+	505.11052	227.5
[M+NH4]+	500.15512	217.8
[M+K]+	521.08446	224.0
[M-H]-	481.11402	221.2
[M+Na-2H]-	503.09597	214.4
[M]+	482.12075	217.8
[M]-	482.12185	217.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

483.12858

213.9

[M+Na]+

505.11052

227.5

[M+NH4]+

500.15512

217.8

[M+K]+

521.08446

224.0

[M-H]-

481.11402

221.2

[M+Na-2H]-

503.09597

214.4

[M]+

482.12075

217.8

[M]-

482.12185

217.8

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

Isosilybin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe