10-hydroxyligstroside (C25H32O13)

Structural Information

Molecular Formula

SMILES

COC(=O)C1=CO[C@H](/C(=C/CO)/[C@@H]1CC(=O)OCCC2=CC=C(C=C2)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O

InChI

InChI=1S/C25H32O13/c1-34-23(33)17-12-36-24(38-25-22(32)21(31)20(30)18(11-27)37-25)15(6-8-26)16(17)10-19(29)35-9-7-13-2-4-14(28)5-3-13/h2-6,12,16,18,20-22,24-28,30-32H,7-11H2,1H3/b15-6+/t16-,18+,20+,21-,22+,24-,25-/m0/s1

InChIKey

AHTRGGWSBFOEEG-HFLHEASMSA-N

Compound name

methyl (4S,5E,6S)-5-(2-hydroxyethylidene)-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate

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]+	541.191546	221.8
[M+Na]+	563.173488	221.8
[M-H]-	539.176994	223.9
[M+NH4]+	558.218093	219.4
[M+K]+	579.147428	223.8
[M+H-H2O]+	523.181530	212.1
[M+HCOO]-	585.182471	226.1
[M+CH3COO]-	599.198121	240.2
[M+Na-2H]-	561.158936	215.6
[M]+	540.18372142	224.3
[M]-	540.18481858	224.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

541.191546

221.8

[M+Na]+

563.173488

221.8

[M-H]-

539.176994

223.9

[M+NH4]+

558.218093

219.4

[M+K]+

579.147428

223.8

[M+H-H2O]+

523.181530

212.1

[M+HCOO]-

585.182471

226.1

[M+CH3COO]-

599.198121

240.2

[M+Na-2H]-

561.158936

215.6

[M]+

540.18372142

224.3

[M]-

540.18481858

224.3

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

10-hydroxyligstroside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe