Ligustaloside b (C25H32O13)

Structural Information

Molecular Formula

SMILES

COC(=O)C1=CO[C@H]([C@@H]([C@@H]1CC(=O)OCCC2=CC=C(C=C2)O)CC=O)O[C@H]3[C@H](C([C@@H](C(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/h2-5,8,12,15-16,18,20-22,24-25,27-28,30-32H,6-7,9-11H2,1H3/t15-,16+,18?,20-,21?,22+,24+,25+/m1/s1

InChIKey

JLTFCZQTUVJHDV-WOVVJLHFSA-N

Compound name

methyl (2S,3R,4S)-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-3-(2-oxoethyl)-2-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-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	220.9
[M+Na]+	563.173488	221.3
[M-H]-	539.176994	224.3
[M+NH4]+	558.218093	219.1
[M+K]+	579.147428	223.8
[M+H-H2O]+	523.181530	211.0
[M+HCOO]-	585.182471	226.7
[M+CH3COO]-	599.198121	242.3
[M+Na-2H]-	561.158936	215.2
[M]+	540.18372142	225.1
[M]-	540.18481858	225.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

541.191546

220.9

[M+Na]+

563.173488

221.3

[M-H]-

539.176994

224.3

[M+NH4]+

558.218093

219.1

[M+K]+

579.147428

223.8

[M+H-H2O]+

523.181530

211.0

[M+HCOO]-

585.182471

226.7

[M+CH3COO]-

599.198121

242.3

[M+Na-2H]-

561.158936

215.2

[M]+

540.18372142

225.1

[M]-

540.18481858

225.1

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

Ligustaloside b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe