PubChemLite - Muscadinin (C28H33O17)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC(=C1O)O)C2=C(C=C3C(=CC(=CC3=[O+]2)O)OC4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)CO)O)O)O

InChI

InChI=1S/C28H32O17/c1-40-15-3-9(2-12(32)19(15)33)26-16(43-28-25(39)23(37)21(35)18(8-30)45-28)6-11-13(41-26)4-10(31)5-14(11)42-27-24(38)22(36)20(34)17(7-29)44-27/h2-6,17-18,20-25,27-30,34-39H,7-8H2,1H3,(H2-,31,32,33)/p+1

InChIKey

KLRABYJGMPNMSA-UHFFFAOYSA-O

Compound name

2-[2-(3,4-dihydroxy-5-methoxyphenyl)-7-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-5-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

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]+	642.17903	238.9
[M+Na]+	664.16097	244.7
[M-H]-	640.16447	234.1
[M+NH4]+	659.20557	241.6
[M+K]+	680.13491	240.7
[M+H-H2O]+	624.16901	233.9
[M+HCOO]-	686.16995	243.4
[M+CH3COO]-	700.18560	247.3
[M+Na-2H]-	662.14642	264.6
[M]+	641.17120	259.2
[M]-	641.17230	259.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

642.17903

238.9

[M+Na]+

664.16097

244.7

[M-H]-

640.16447

234.1

[M+NH4]+

659.20557

241.6

[M+K]+

680.13491

240.7

[M+H-H2O]+

624.16901

233.9

[M+HCOO]-

686.16995

243.4

[M+CH3COO]-

700.18560

247.3

[M+Na-2H]-

662.14642

264.6

[M]+

641.17120

259.2

[M]-

641.17230

259.2

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

Muscadinin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe