PubChemLite - 2-[3-[2-(1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (C25H28O10)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC2=C1OC(=C2)C3=CC4=C(C=C3)OCO4)CCCOC5C(C(C(C(O5)CO)O)O)O

InChI

InChI=1S/C25H28O10/c1-30-19-8-13(3-2-6-31-25-23(29)22(28)21(27)20(11-26)35-25)7-15-10-17(34-24(15)19)14-4-5-16-18(9-14)33-12-32-16/h4-5,7-10,20-23,25-29H,2-3,6,11-12H2,1H3

InChIKey

RAMYDZNQLYKTGB-UHFFFAOYSA-N

Compound name

2-[3-[2-(1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propoxy]-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]+	489.17552	213.1
[M+Na]+	511.15746	223.9
[M+NH4]+	506.20206	217.1
[M+K]+	527.13140	225.0
[M-H]-	487.16096	220.5
[M+Na-2H]-	509.14291	211.5
[M]+	488.16769	216.6
[M]-	488.16879	216.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.17552

213.1

[M+Na]+

511.15746

223.9

[M+NH4]+

506.20206

217.1

[M+K]+

527.13140

225.0

[M-H]-

487.16096

220.5

[M+Na-2H]-

509.14291

211.5

[M]+

488.16769

216.6

[M]-

488.16879

216.6

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

2-[3-[2-(1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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