PubChemLite - 1-hydroxypinoresinol 1-o-glucoside (C26H32O12)

Structural Information

Molecular Formula

SMILES

COC1=C(C=CC(=C1)C2C3COC(C3(CO2)OC4C(C(C(C(O4)CO)O)O)O)C5=CC(=C(C=C5)O)OC)O

InChI

InChI=1S/C26H32O12/c1-33-17-7-12(3-5-15(17)28)23-14-10-35-24(13-4-6-16(29)18(8-13)34-2)26(14,11-36-23)38-25-22(32)21(31)20(30)19(9-27)37-25/h3-8,14,19-25,27-32H,9-11H2,1-2H3

InChIKey

DRAPQDCEBKBPQE-UHFFFAOYSA-N

Compound name

2-[[3,6-bis(4-hydroxy-3-methoxyphenyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3a-yl]oxy]-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]+	537.19668	217.8
[M+Na]+	559.17862	221.0
[M-H]-	535.18212	226.4
[M+NH4]+	554.22322	221.4
[M+K]+	575.15256	223.3
[M+H-H2O]+	519.18666	212.9
[M+HCOO]-	581.18760	222.8
[M+CH3COO]-	595.20325	239.4
[M+Na-2H]-	557.16407	213.8
[M]+	536.18885	221.6
[M]-	536.18995	221.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

537.19668

217.8

[M+Na]+

559.17862

221.0

[M-H]-

535.18212

226.4

[M+NH4]+

554.22322

221.4

[M+K]+

575.15256

223.3

[M+H-H2O]+

519.18666

212.9

[M+HCOO]-

581.18760

222.8

[M+CH3COO]-

595.20325

239.4

[M+Na-2H]-

557.16407

213.8

[M]+

536.18885

221.6

[M]-

536.18995

221.6

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

1-hydroxypinoresinol 1-o-glucoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe