PubChemLite - Okanin 4'-alpha-l-arabinofuranosyl-(1->4)-glucoside (C26H30O15)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1/C=C/C(=O)C2=C(C(=C(C=C2)OC3C(C(C(C(O3)CO)OC4C(C(C(O4)CO)O)O)O)O)O)O)O)O

InChI

InChI=1S/C26H30O15/c27-8-16-20(34)22(36)26(39-16)41-24-17(9-28)40-25(23(37)21(24)35)38-15-6-3-11(18(32)19(15)33)12(29)4-1-10-2-5-13(30)14(31)7-10/h1-7,16-17,20-28,30-37H,8-9H2/b4-1+

InChIKey

SEQPKCVUFRCYSE-DAFODLJHSA-N

Compound name

(E)-1-[4-[5-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroxyphenyl]-3-(3,4-dihydroxyphenyl)prop-2-en-1-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]+	583.16573	230.2
[M+Na]+	605.14767	233.8
[M-H]-	581.15117	227.3
[M+NH4]+	600.19227	231.6
[M+K]+	621.12161	233.2
[M+H-H2O]+	565.15571	219.3
[M+HCOO]-	627.15665	233.5
[M+CH3COO]-	641.17230	237.7
[M+Na-2H]-	603.13312	249.5
[M]+	582.15790	236.5
[M]-	582.15900	236.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

583.16573

230.2

[M+Na]+

605.14767

233.8

[M-H]-

581.15117

227.3

[M+NH4]+

600.19227

231.6

[M+K]+

621.12161

233.2

[M+H-H2O]+

565.15571

219.3

[M+HCOO]-

627.15665

233.5

[M+CH3COO]-

641.17230

237.7

[M+Na-2H]-

603.13312

249.5

[M]+

582.15790

236.5

[M]-

582.15900

236.5

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

Okanin 4'-alpha-l-arabinofuranosyl-(1->4)-glucoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe