PubChemLite - Geniposide (C17H24O10)

Structural Information

Molecular Formula

SMILES

COC(=O)C1=CO[C@H]([C@H]2[C@@H]1CC=C2CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O

InChI

InChI=1S/C17H24O10/c1-24-15(23)9-6-25-16(11-7(4-18)2-3-8(9)11)27-17-14(22)13(21)12(20)10(5-19)26-17/h2,6,8,10-14,16-22H,3-5H2,1H3/t8-,10-,11-,12-,13+,14-,16+,17+/m1/s1

InChIKey

IBFYXTRXDNAPMM-BVTMAQQCSA-N

Compound name

methyl (1S,4aS,7aS)-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[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]+	389.14421	185.8
[M+Na]+	411.12615	191.5
[M+NH4]+	406.17075	188.3
[M+K]+	427.10009	193.9
[M-H]-	387.12965	186.0
[M+Na-2H]-	409.11160	181.4
[M]+	388.13638	185.9
[M]-	388.13748	185.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

389.14421

185.8

[M+Na]+

411.12615

191.5

[M+NH4]+

406.17075

188.3

[M+K]+

427.10009

193.9

[M-H]-

387.12965

186.0

[M+Na-2H]-

409.11160

181.4

[M]+

388.13638

185.9

[M]-

388.13748

185.9

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

Geniposide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe