PubChemLite - 9-(1,3-benzodioxol-5-yl)-4-[3,4-dimethoxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6,7-dimethoxy-3h-benzo[f][2]benzofuran-1-one (C34H38O16)

Structural Information

Molecular Formula

SMILES

COC1C(COC(C1OC)OC2=C3COC(=O)C3=C(C4=CC(=C(C=C42)OC)OC)C5=CC6=C(C=C5)OCO6)OC7C(C(C(C(O7)CO)O)O)O

InChI

InChI=1S/C34H38O16/c1-40-19-8-15-16(9-20(19)41-2)29(17-11-44-32(39)25(17)24(15)14-5-6-18-21(7-14)47-13-46-18)50-34-31(43-4)30(42-3)23(12-45-34)49-33-28(38)27(37)26(36)22(10-35)48-33/h5-9,22-23,26-28,30-31,33-38H,10-13H2,1-4H3

InChIKey

DDUSFSKGAHCYFG-UHFFFAOYSA-N

Compound name

9-(1,3-benzodioxol-5-yl)-4-[3,4-dimethoxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6,7-dimethoxy-3H-benzo[f][2]benzofuran-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]+	703.22328	260.9
[M+Na]+	725.20522	263.1
[M-H]-	701.20872	258.6
[M+NH4]+	720.24982	262.8
[M+K]+	741.17916	268.3
[M+H-H2O]+	685.21326	257.7
[M+HCOO]-	747.21420	264.0
[M+CH3COO]-	761.22985	267.4
[M+Na-2H]-	723.19067	276.9
[M]+	702.21545	269.8
[M]-	702.21655	269.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

703.22328

260.9

[M+Na]+

725.20522

263.1

[M-H]-

701.20872

258.6

[M+NH4]+

720.24982

262.8

[M+K]+

741.17916

268.3

[M+H-H2O]+

685.21326

257.7

[M+HCOO]-

747.21420

264.0

[M+CH3COO]-

761.22985

267.4

[M+Na-2H]-

723.19067

276.9

[M]+

702.21545

269.8

[M]-

702.21655

269.8

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

9-(1,3-benzodioxol-5-yl)-4-[3,4-dimethoxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6,7-dimethoxy-3h-benzo[f][2]benzofuran-1-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe