PubChemLite - Chebi:191972 (C32H40O18)

Structural Information

Molecular Formula

SMILES

C1C(OC2=C(C1=O)C=CC(=C2)OC3C(C(C(C(O3)CO)O)O)O)C4=CC=C(C=C4)OC5C(C(C(C(O5)CO)O)O)OC6C(C(CO6)(CO)O)O

InChI

InChI=1S/C32H40O18/c33-9-20-22(37)24(39)26(41)29(48-20)46-15-5-6-16-17(36)8-18(47-19(16)7-15)13-1-3-14(4-2-13)45-30-27(25(40)23(38)21(10-34)49-30)50-31-28(42)32(43,11-35)12-44-31/h1-7,18,20-31,33-35,37-43H,8-12H2

InChIKey

JUYBMOHJXUXKDN-UHFFFAOYSA-N

Compound name

2-[4-[3-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-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]+	713.22872	253.8
[M+Na]+	735.21066	255.7
[M-H]-	711.21416	249.6
[M+NH4]+	730.25526	254.7
[M+K]+	751.18460	257.3
[M+H-H2O]+	695.21870	248.0
[M+HCOO]-	757.21964	256.1
[M+CH3COO]-	771.23529	259.7
[M+Na-2H]-	733.19611	274.7
[M]+	712.22089	258.6
[M]-	712.22199	258.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

713.22872

253.8

[M+Na]+

735.21066

255.7

[M-H]-

711.21416

249.6

[M+NH4]+

730.25526

254.7

[M+K]+

751.18460

257.3

[M+H-H2O]+

695.21870

248.0

[M+HCOO]-

757.21964

256.1

[M+CH3COO]-

771.23529

259.7

[M+Na-2H]-

733.19611

274.7

[M]+

712.22089

258.6

[M]-

712.22199

258.6

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

Chebi:191972

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe