PubChemLite - Alpha-d-xyl-(1->3)-beta-d-glca (C11H18O11)

Structural Information

Molecular Formula

SMILES

C1[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

InChI

InChI=1S/C11H18O11/c12-2-1-20-11(4(14)3(2)13)22-7-5(15)8(9(17)18)21-10(19)6(7)16/h2-8,10-16,19H,1H2,(H,17,18)/t2-,3+,4-,5+,6-,7+,8+,10-,11-/m1/s1

InChIKey

KHUHHRGROFQXMG-BFPSNERPSA-N

Compound name

(2S,3S,4S,5R,6R)-3,5,6-trihydroxy-4-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-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]+	327.09218	167.6
[M+Na]+	349.07412	171.0
[M-H]-	325.07762	166.2
[M+NH4]+	344.11872	174.0
[M+K]+	365.04806	172.5
[M+H-H2O]+	309.08216	161.4
[M+HCOO]-	371.08310	172.7
[M+CH3COO]-	385.09875	196.5
[M+Na-2H]-	347.05957	165.4
[M]+	326.08435	163.8
[M]-	326.08545	163.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

327.09218

167.6

[M+Na]+

349.07412

171.0

[M-H]-

325.07762

166.2

[M+NH4]+

344.11872

174.0

[M+K]+

365.04806

172.5

[M+H-H2O]+

309.08216

161.4

[M+HCOO]-

371.08310

172.7

[M+CH3COO]-

385.09875

196.5

[M+Na-2H]-

347.05957

165.4

[M]+

326.08435

163.8

[M]-

326.08545

163.8

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

Alpha-d-xyl-(1->3)-beta-d-glca

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe