PubChemLite - Dehydrosilybin (C25H20O10)

Structural Information

Molecular Formula

SMILES

COC1=C(C=CC(=C1)C2C(OC3=C(O2)C=C(C=C3)C4=C(C(=O)C5=C(C=C(C=C5O4)O)O)O)CO)O

InChI

InChI=1S/C25H20O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-16-5-3-12(7-18(16)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,24,26-29,31H,10H2,1H3

InChIKey

BVKQRAYKLBRNIK-UHFFFAOYSA-N

Compound name

3,5,7-trihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]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]+	481.11293	214.0
[M+Na]+	503.09487	222.4
[M-H]-	479.09837	222.6
[M+NH4]+	498.13947	216.2
[M+K]+	519.06881	223.0
[M+H-H2O]+	463.10291	203.2
[M+HCOO]-	525.10385	222.9
[M+CH3COO]-	539.11950	221.5
[M+Na-2H]-	501.08032	215.9
[M]+	480.10510	219.6
[M]-	480.10620	219.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

481.11293

214.0

[M+Na]+

503.09487

222.4

[M-H]-

479.09837

222.6

[M+NH4]+

498.13947

216.2

[M+K]+

519.06881

223.0

[M+H-H2O]+

463.10291

203.2

[M+HCOO]-

525.10385

222.9

[M+CH3COO]-

539.11950

221.5

[M+Na-2H]-

501.08032

215.9

[M]+

480.10510

219.6

[M]-

480.10620

219.6

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

Dehydrosilybin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe