PubChemLite - 10-acetoxyoleuropein (C27H34O15)

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)O

InChI

InChI=1S/C27H34O15/c1-13(29)38-8-6-15-16(10-21(32)39-7-5-14-3-4-18(30)19(31)9-14)17(25(36)37-2)12-40-26(15)42-27-24(35)23(34)22(33)20(11-28)41-27/h3-4,6,9,12,16,20,22-24,26-28,30-31,33-35H,5,7-8,10-11H2,1-2H3/b15-6+

InChIKey

YLCGBFYGDVDQTI-GIDUJCDVSA-N

Compound name

methyl (5E)-5-(2-acetyloxyethylidene)-4-[2-[2-(3,4-dihydroxyphenyl)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]+	599.19704	232.2
[M+Na]+	621.17898	234.4
[M+NH4]+	616.22358	237.6
[M+K]+	637.15292	236.7
[M-H]-	597.18248	230.7
[M+Na-2H]-	619.16443	252.4
[M]+	598.18921	231.1
[M]-	598.19031	231.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

599.19704

232.2

[M+Na]+

621.17898

234.4

[M+NH4]+

616.22358

237.6

[M+K]+

637.15292

236.7

[M-H]-

597.18248

230.7

[M+Na-2H]-

619.16443

252.4

[M]+

598.18921

231.1

[M]-

598.19031

231.1

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

10-acetoxyoleuropein

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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