PubChemLite - Elenolic acid 2-o-glucoside (C17H24O11)

Structural Information

Molecular Formula

SMILES

C/C=C\1/C(C(=COC1OC2C(C(C(C(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-

InChIKey

XSCVKBFEPYGZSL-CLTKARDFSA-N

Compound name

2-[(3Z)-3-ethylidene-5-methoxycarbonyl-2-[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]+	405.13915	189.3
[M+Na]+	427.12109	194.4
[M+NH4]+	422.16569	189.5
[M+K]+	443.09503	196.2
[M-H]-	403.12459	187.9
[M+Na-2H]-	425.10654	184.5
[M]+	404.13132	188.7
[M]-	404.13242	188.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

405.13915

189.3

[M+Na]+

427.12109

194.4

[M+NH4]+

422.16569

189.5

[M+K]+

443.09503

196.2

[M-H]-

403.12459

187.9

[M+Na-2H]-

425.10654

184.5

[M]+

404.13132

188.7

[M]-

404.13242

188.7

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

Elenolic acid 2-o-glucoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe