PubChemLite - 10-acetoxyligustroside (C27H34O14)

Structural Information

Molecular Formula

SMILES

CC(=O)OC/C=C/1\C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)OC)CC(=O)OCCC3=CC=C(C=C3)O

InChI

InChI=1S/C27H34O14/c1-14(29)37-10-8-17-18(11-21(31)38-9-7-15-3-5-16(30)6-4-15)19(25(35)36-2)13-39-26(17)41-27-24(34)23(33)22(32)20(12-28)40-27/h3-6,8,13,18,20,22-24,26-28,30,32-34H,7,9-12H2,1-2H3/b17-8+

InChIKey

DKRXODJAISNRGA-CAOOACKPSA-N

Compound name

methyl (5E)-5-(2-acetyloxyethylidene)-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-6-[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]+	583.20218	229.9
[M+Na]+	605.18412	234.3
[M+NH4]+	600.22872	227.5
[M+K]+	621.15806	236.2
[M-H]-	581.18762	229.4
[M+Na-2H]-	603.16957	225.3
[M]+	582.19435	229.3
[M]-	582.19545	229.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

583.20218

229.9

[M+Na]+

605.18412

234.3

[M+NH4]+

600.22872

227.5

[M+K]+

621.15806

236.2

[M-H]-

581.18762

229.4

[M+Na-2H]-

603.16957

225.3

[M]+

582.19435

229.3

[M]-

582.19545

229.3

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

10-acetoxyligustroside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe