PubChemLite - Demethyloleuropein (C24H30O13)

Structural Information

Molecular Formula

SMILES

C/C=C/1\[C@@H](C(=CO[C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)O)CC(=O)OCCC3=CC(=C(C=C3)O)O

InChI

InChI=1S/C24H30O13/c1-2-12-13(8-18(28)34-6-5-11-3-4-15(26)16(27)7-11)14(22(32)33)10-35-23(12)37-24-21(31)20(30)19(29)17(9-25)36-24/h2-4,7,10,13,17,19-21,23-27,29-31H,5-6,8-9H2,1H3,(H,32,33)/b12-2+/t13-,17+,19+,20-,21+,23-,24-/m0/s1

InChIKey

HKVGJQVJNQRJPO-VTDDDATNSA-N

Compound name

(4S,5E,6S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-ethylidene-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic 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]+	527.17592	219.3
[M+Na]+	549.15786	224.3
[M+NH4]+	544.20246	217.6
[M+K]+	565.13180	226.3
[M-H]-	525.16136	218.9
[M+Na-2H]-	547.14331	214.5
[M]+	526.16809	218.9
[M]-	526.16919	218.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

527.17592

219.3

[M+Na]+

549.15786

224.3

[M+NH4]+

544.20246

217.6

[M+K]+

565.13180

226.3

[M-H]-

525.16136

218.9

[M+Na-2H]-

547.14331

214.5

[M]+

526.16809

218.9

[M]-

526.16919

218.9

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

Demethyloleuropein

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe