PubChemLite - Oleuropein aglycone (C19H22O8)

Structural Information

Molecular Formula

SMILES

C/C=C/1\[C@@H](C(=CO[C@H]1O)C(=O)OC)CC(=O)OCCC2=CC(=C(C=C2)O)O

InChI

InChI=1S/C19H22O8/c1-3-12-13(14(18(23)25-2)10-27-19(12)24)9-17(22)26-7-6-11-4-5-15(20)16(21)8-11/h3-5,8,10,13,19-21,24H,6-7,9H2,1-2H3/b12-3+/t13-,19+/m0/s1

InChIKey

BIWKXNFEOZXNLX-BBHIFXBUSA-N

Compound name

methyl (4S,5E,6R)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-ethylidene-6-hydroxy-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]+	379.13875	185.8
[M+Na]+	401.12069	190.9
[M-H]-	377.12419	189.1
[M+NH4]+	396.16529	194.4
[M+K]+	417.09463	189.6
[M+H-H2O]+	361.12873	178.1
[M+HCOO]-	423.12967	200.2
[M+CH3COO]-	437.14532	212.1
[M+Na-2H]-	399.10614	183.7
[M]+	378.13092	189.0
[M]-	378.13202	189.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

379.13875

185.8

[M+Na]+

401.12069

190.9

[M-H]-

377.12419

189.1

[M+NH4]+

396.16529

194.4

[M+K]+

417.09463

189.6

[M+H-H2O]+

361.12873

178.1

[M+HCOO]-

423.12967

200.2

[M+CH3COO]-

437.14532

212.1

[M+Na-2H]-

399.10614

183.7

[M]+

378.13092

189.0

[M]-

378.13202

189.0

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

Oleuropein aglycone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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