PubChemLite - 2-[[7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (C28H38O13)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC(=C1O)OC)C2C(C(CC3=CC(=C(C(=C23)OC)O)OC)CO)COC4C(C(C(C(O4)CO)O)O)O

InChI

InChI=1S/C28H38O13/c1-36-16-7-13(8-17(37-2)22(16)31)20-15(11-40-28-26(35)25(34)23(32)19(10-30)41-28)14(9-29)5-12-6-18(38-3)24(33)27(39-4)21(12)20/h6-8,14-15,19-20,23,25-26,28-35H,5,9-11H2,1-4H3

InChIKey

PQQRNPDHSJDAGV-UHFFFAOYSA-N

Compound name

2-[[7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-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]+	583.23854	235.0
[M+Na]+	605.22048	237.1
[M-H]-	581.22398	237.0
[M+NH4]+	600.26508	233.4
[M+K]+	621.19442	239.2
[M+H-H2O]+	565.22852	224.8
[M+HCOO]-	627.22946	237.7
[M+CH3COO]-	641.24511	253.8
[M+Na-2H]-	603.20593	254.8
[M]+	582.23071	240.3
[M]-	582.23181	240.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

583.23854

235.0

[M+Na]+

605.22048

237.1

[M-H]-

581.22398

237.0

[M+NH4]+

600.26508

233.4

[M+K]+

621.19442

239.2

[M+H-H2O]+

565.22852

224.8

[M+HCOO]-

627.22946

237.7

[M+CH3COO]-

641.24511

253.8

[M+Na-2H]-

603.20593

254.8

[M]+

582.23071

240.3

[M]-

582.23181

240.3

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

2-[[7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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