PubChemLite - Gardenoside (C17H24O11)

Structural Information

Molecular Formula

SMILES

COC(=O)C1=CO[C@H]([C@H]2[C@@H]1C=C[C@]2(CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O

InChI

InChI=1S/C17H24O11/c1-25-14(23)8-5-26-15(10-7(8)2-3-17(10,24)6-19)28-16-13(22)12(21)11(20)9(4-18)27-16/h2-3,5,7,9-13,15-16,18-22,24H,4,6H2,1H3/t7-,9-,10-,11-,12+,13-,15+,16+,17-/m1/s1

InChIKey

XJMPAUZQVRGFRE-AYDWLWLASA-N

Compound name

methyl (1S,4aS,7S,7aS)-7-hydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7a-dihydro-1H-cyclopenta[c]pyran-4-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]+	405.13915	185.8
[M+Na]+	427.12109	190.0
[M-H]-	403.12459	186.7
[M+NH4]+	422.16569	194.6
[M+K]+	443.09503	191.1
[M+H-H2O]+	387.12913	181.4
[M+HCOO]-	449.13007	192.1
[M+CH3COO]-	463.14572	211.9
[M+Na-2H]-	425.10654	185.2
[M]+	404.13132	187.3
[M]-	404.13242	187.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

405.13915

185.8

[M+Na]+

427.12109

190.0

[M-H]-

403.12459

186.7

[M+NH4]+

422.16569

194.6

[M+K]+

443.09503

191.1

[M+H-H2O]+

387.12913

181.4

[M+HCOO]-

449.13007

192.1

[M+CH3COO]-

463.14572

211.9

[M+Na-2H]-

425.10654

185.2

[M]+

404.13132

187.3

[M]-

404.13242

187.3

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

Gardenoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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