PubChemLite - Davallialactone (C25H20O9)

Structural Information

Molecular Formula

SMILES

CC1=CC(=O)[C@@H]([C@H](O1)C2=CC(=C(C=C2)O)O)C3=C(C=C(OC3=O)/C=C/C4=CC(=C(C=C4)O)O)O

InChI

InChI=1S/C25H20O9/c1-12-8-20(30)22(24(33-12)14-4-7-17(27)19(29)10-14)23-21(31)11-15(34-25(23)32)5-2-13-3-6-16(26)18(28)9-13/h2-11,22,24,26-29,31H,1H3/b5-2+/t22-,24-/m1/s1

InChIKey

KYFXISLAEBFZFO-NJPHHMIOSA-N

Compound name

6-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-3-[(2S,3R)-2-(3,4-dihydroxyphenyl)-6-methyl-4-oxo-2,3-dihydropyran-3-yl]-4-hydroxypyran-2-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]+	465.11800	210.7
[M+Na]+	487.09994	225.6
[M+NH4]+	482.14454	213.6
[M+K]+	503.07388	221.3
[M-H]-	463.10344	217.5
[M+Na-2H]-	485.08539	215.1
[M]+	464.11017	214.6
[M]-	464.11127	214.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

465.11800

210.7

[M+Na]+

487.09994

225.6

[M+NH4]+

482.14454

213.6

[M+K]+

503.07388

221.3

[M-H]-

463.10344

217.5

[M+Na-2H]-

485.08539

215.1

[M]+

464.11017

214.6

[M]-

464.11127

214.6

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

Davallialactone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe