PubChemLite - 3-o-beta-d-glucosyl-beta-d-glucuronoside (C12H20O12)

Structural Information

Molecular Formula

SMILES

C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)O)C(=O)O)O)O)O)O)O

InChI

InChI=1S/C12H20O12/c13-1-2-3(14)4(15)5(16)12(22-2)24-8-6(17)9(10(19)20)23-11(21)7(8)18/h2-9,11-18,21H,1H2,(H,19,20)/t2-,3-,4+,5-,6+,7-,8+,9+,11-,12+/m1/s1

InChIKey

CRWRMHLBFCWZAT-POYGQXOOSA-N

Compound name

(2S,3S,4S,5R,6R)-3,5,6-trihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic 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]+	357.10278	174.7
[M+Na]+	379.08472	177.7
[M-H]-	355.08822	172.1
[M+NH4]+	374.12932	179.2
[M+K]+	395.05866	179.3
[M+H-H2O]+	339.09276	168.3
[M+HCOO]-	401.09370	178.0
[M+CH3COO]-	415.10935	202.4
[M+Na-2H]-	377.07017	171.2
[M]+	356.09495	171.4
[M]-	356.09605	171.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

357.10278

174.7

[M+Na]+

379.08472

177.7

[M-H]-

355.08822

172.1

[M+NH4]+

374.12932

179.2

[M+K]+

395.05866

179.3

[M+H-H2O]+

339.09276

168.3

[M+HCOO]-

401.09370

178.0

[M+CH3COO]-

415.10935

202.4

[M+Na-2H]-

377.07017

171.2

[M]+

356.09495

171.4

[M]-

356.09605

171.4

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

3-o-beta-d-glucosyl-beta-d-glucuronoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe