PubChemLite - Egonol gentiobioside (C31H38O15)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC2=C1OC(=C2)C3=CC4=C(C=C3)OCO4)CCCOC5C(C(C(C(O5)COC6C(C(C(C(O6)CO)O)O)O)O)O)O

InChI

InChI=1S/C31H38O15/c1-39-20-8-14(7-16-10-18(44-29(16)20)15-4-5-17-19(9-15)43-13-42-17)3-2-6-40-30-27(37)26(36)24(34)22(46-30)12-41-31-28(38)25(35)23(33)21(11-32)45-31/h4-5,7-10,21-28,30-38H,2-3,6,11-13H2,1H3

InChIKey

NBGJGWFIDMDCAW-UHFFFAOYSA-N

Compound name

2-[[6-[3-[2-(1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-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]+	651.22835	252.5
[M+Na]+	673.21029	254.9
[M-H]-	649.21379	249.7
[M+NH4]+	668.25489	254.3
[M+K]+	689.18423	261.7
[M+H-H2O]+	633.21833	248.4
[M+HCOO]-	695.21927	255.7
[M+CH3COO]-	709.23492	259.3
[M+Na-2H]-	671.19574	268.5
[M]+	650.22052	260.6
[M]-	650.22162	260.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

651.22835

252.5

[M+Na]+

673.21029

254.9

[M-H]-

649.21379

249.7

[M+NH4]+

668.25489

254.3

[M+K]+

689.18423

261.7

[M+H-H2O]+

633.21833

248.4

[M+HCOO]-

695.21927

255.7

[M+CH3COO]-

709.23492

259.3

[M+Na-2H]-

671.19574

268.5

[M]+

650.22052

260.6

[M]-

650.22162

260.6

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

Egonol gentiobioside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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