(+)-secoisolariciresinol monoglucoside (C26H36O11)

Structural Information

Molecular Formula

SMILES

COC1=C(C=CC(=C1)C[C@H](CO)[C@H](CC2=CC(=C(C=C2)O)OC)CO[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)O)O

InChI

InChI=1S/C26H36O11/c1-34-20-9-14(3-5-18(20)29)7-16(11-27)17(8-15-4-6-19(30)21(10-15)35-2)13-36-26-25(33)24(32)23(31)22(12-28)37-26/h3-6,9-10,16-17,22-33H,7-8,11-13H2,1-2H3/t16-,17-,22+,23+,24-,25+,26+/m1/s1

InChIKey

DRLPXFRWJUZTMG-NRLWBMKUSA-N

Compound name

(2S,3S,4R,5R,6S)-2-[(2S,3S)-4-hydroxy-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]butoxy]-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]+	525.233046	222.0
[M+Na]+	547.214988	222.2
[M-H]-	523.218494	222.4
[M+NH4]+	542.259593	221.1
[M+K]+	563.188928	222.4
[M+H-H2O]+	507.223030	212.2
[M+HCOO]-	569.223971	227.2
[M+CH3COO]-	583.239621	237.6
[M+Na-2H]-	545.200436	214.9
[M]+	524.22522142	224.3
[M]-	524.22631858	224.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

525.233046

222.0

[M+Na]+

547.214988

222.2

[M-H]-

523.218494

222.4

[M+NH4]+

542.259593

221.1

[M+K]+

563.188928

222.4

[M+H-H2O]+

507.223030

212.2

[M+HCOO]-

569.223971

227.2

[M+CH3COO]-

583.239621

237.6

[M+Na-2H]-

545.200436

214.9

[M]+

524.22522142

224.3

[M]-

524.22631858

224.3

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

(+)-secoisolariciresinol monoglucoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe