PubChemLite - Eupalin (C23H24O11)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=C(C(=C3C2=O)O)OC)OC)C4=CC=C(C=C4)O)O)O)O

InChI

InChI=1S/C23H24O11/c1-9-15(25)18(28)19(29)23(32-9)34-22-17(27)14-12(8-13(30-2)21(31-3)16(14)26)33-20(22)10-4-6-11(24)7-5-10/h4-9,15,18-19,23-26,28-29H,1-3H3/t9-,15-,18+,19+,23-/m0/s1

InChIKey

CXVSHWFUBVZVSW-YPNBZCAISA-N

Compound name

5-hydroxy-2-(4-hydroxyphenyl)-6,7-dimethoxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-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]+	477.13915	210.0
[M+Na]+	499.12109	217.3
[M-H]-	475.12459	216.9
[M+NH4]+	494.16569	212.9
[M+K]+	515.09503	218.5
[M+H-H2O]+	459.12913	200.0
[M+HCOO]-	521.13007	219.6
[M+CH3COO]-	535.14572	233.9
[M+Na-2H]-	497.10654	208.7
[M]+	476.13132	216.1
[M]-	476.13242	216.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

477.13915

210.0

[M+Na]+

499.12109

217.3

[M-H]-

475.12459

216.9

[M+NH4]+

494.16569

212.9

[M+K]+

515.09503

218.5

[M+H-H2O]+

459.12913

200.0

[M+HCOO]-

521.13007

219.6

[M+CH3COO]-

535.14572

233.9

[M+Na-2H]-

497.10654

208.7

[M]+

476.13132

216.1

[M]-

476.13242

216.1

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

Eupalin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe