PubChemLite - Oleuropeinic acid (C25H30O15)

Structural Information

Molecular Formula

SMILES

COC(=O)C1=COC(/C(=C/C(=O)O)/C1CC(=O)OCCC2=CC(=C(C=C2)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O

InChI

InChI=1S/C25H30O15/c1-36-23(35)14-10-38-24(40-25-22(34)21(33)20(32)17(9-26)39-25)13(7-18(29)30)12(14)8-19(31)37-5-4-11-2-3-15(27)16(28)6-11/h2-3,6-7,10,12,17,20-22,24-28,32-34H,4-5,8-9H2,1H3,(H,29,30)/b13-7+/t12?,17-,20-,21+,22-,24?,25+/m1/s1

InChIKey

XJDJODWHDUVAGF-HITGIGKYSA-N

Compound name

(2E)-2-[4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-ylidene]acetic acid

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]+	571.16573	228.3
[M+Na]+	593.14767	229.4
[M-H]-	569.15117	225.0
[M+NH4]+	588.19227	228.7
[M+K]+	609.12161	224.0
[M+H-H2O]+	553.15571	216.6
[M+HCOO]-	615.15665	230.8
[M+CH3COO]-	629.17230	246.5
[M+Na-2H]-	591.13312	250.9
[M]+	570.15790	235.3
[M]-	570.15900	235.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

571.16573

228.3

[M+Na]+

593.14767

229.4

[M-H]-

569.15117

225.0

[M+NH4]+

588.19227

228.7

[M+K]+

609.12161

224.0

[M+H-H2O]+

553.15571

216.6

[M+HCOO]-

615.15665

230.8

[M+CH3COO]-

629.17230

246.5

[M+Na-2H]-

591.13312

250.9

[M]+

570.15790

235.3

[M]-

570.15900

235.3

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

Oleuropeinic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe