Tuberonic acid glucoside (C18H28O9)

Structural Information

Molecular Formula

SMILES

C1CC(=O)[C@@H]([C@H]1CC(=O)O)C/C=C\CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O

InChI

InChI=1S/C18H28O9/c19-9-13-15(23)16(24)17(25)18(27-13)26-7-3-1-2-4-11-10(8-14(21)22)5-6-12(11)20/h1-2,10-11,13,15-19,23-25H,3-9H2,(H,21,22)/b2-1-/t10-,11-,13-,15-,16+,17-,18-/m1/s1

InChIKey

JFDNMLUPLXZXGV-RKAGECJXSA-N

Compound name

2-[(1R,2R)-3-oxo-2-[(Z)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypent-2-enyl]cyclopentyl]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]+	389.180616	188.1
[M+Na]+	411.162558	190.3
[M-H]-	387.166064	187.6
[M+NH4]+	406.207163	196.5
[M+K]+	427.136498	188.0
[M+H-H2O]+	371.170600	182.4
[M+HCOO]-	433.171541	197.1
[M+CH3COO]-	447.187191	210.3
[M+Na-2H]-	409.148006	182.0
[M]+	388.17279142	186.5
[M]-	388.17388858	186.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

389.180616

188.1

[M+Na]+

411.162558

190.3

[M-H]-

387.166064

187.6

[M+NH4]+

406.207163

196.5

[M+K]+

427.136498

188.0

[M+H-H2O]+

371.170600

182.4

[M+HCOO]-

433.171541

197.1

[M+CH3COO]-

447.187191

210.3

[M+Na-2H]-

409.148006

182.0

[M]+

388.17279142

186.5

[M]-

388.17388858

186.5

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

Tuberonic acid glucoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe