PubChemLite - Ixoside (C16H20O11)

Structural Information

Molecular Formula

SMILES

C1C=C([C@@H]2[C@H]1C(=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)O)C(=O)O

InChI

InChI=1S/C16H20O11/c17-3-8-10(18)11(19)12(20)16(26-8)27-15-9-5(1-2-6(9)13(21)22)7(4-25-15)14(23)24/h2,4-5,8-12,15-20H,1,3H2,(H,21,22)(H,23,24)/t5-,8-,9+,10-,11+,12-,15+,16+/m1/s1

InChIKey

AYRQUPRKTDTPEN-SQQPMCIGSA-N

Compound name

(1S,4aS,7aS)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4,7-dicarboxylic 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]+	389.10784	180.5
[M+Na]+	411.08978	183.9
[M-H]-	387.09328	181.4
[M+NH4]+	406.13438	187.6
[M+K]+	427.06372	185.0
[M+H-H2O]+	371.09782	175.5
[M+HCOO]-	433.09876	186.5
[M+CH3COO]-	447.11441	210.7
[M+Na-2H]-	409.07523	177.6
[M]+	388.10001	179.9
[M]-	388.10111	179.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

389.10784

180.5

[M+Na]+

411.08978

183.9

[M-H]-

387.09328

181.4

[M+NH4]+

406.13438

187.6

[M+K]+

427.06372

185.0

[M+H-H2O]+

371.09782

175.5

[M+HCOO]-

433.09876

186.5

[M+CH3COO]-

447.11441

210.7

[M+Na-2H]-

409.07523

177.6

[M]+

388.10001

179.9

[M]-

388.10111

179.9

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

Ixoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe