Oleoside 11-methyl ester (C17H24O11)

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)OC)CC(=O)O

InChI

InChI=1S/C17H24O11/c1-3-7-8(4-11(19)20)9(15(24)25-2)6-26-16(7)28-17-14(23)13(22)12(21)10(5-18)27-17/h3,6,8,10,12-14,16-18,21-23H,4-5H2,1-2H3,(H,19,20)/b7-3+/t8-,10+,12+,13-,14+,16-,17-/m0/s1

InChIKey

XSCVKBFEPYGZSL-JYVCFIOWSA-N

Compound name

2-[(2S,3E,4S)-3-ethylidene-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-4-yl]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]+	405.139146	188.5
[M+Na]+	427.121088	191.6
[M-H]-	403.124594	189.3
[M+NH4]+	422.165693	193.1
[M+K]+	443.095028	192.9
[M+H-H2O]+	387.129130	181.4
[M+HCOO]-	449.130071	195.6
[M+CH3COO]-	463.145721	215.7
[M+Na-2H]-	425.106536	184.2
[M]+	404.13132142	189.4
[M]-	404.13241858	189.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

405.139146

188.5

[M+Na]+

427.121088

191.6

[M-H]-

403.124594

189.3

[M+NH4]+

422.165693

193.1

[M+K]+

443.095028

192.9

[M+H-H2O]+

387.129130

181.4

[M+HCOO]-

449.130071

195.6

[M+CH3COO]-

463.145721

215.7

[M+Na-2H]-

425.106536

184.2

[M]+

404.13132142

189.4

[M]-

404.13241858

189.4

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

Oleoside 11-methyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe