PubChemLite - Glcabeta1-6galbeta (C12H20O12)

Structural Information

Molecular Formula

SMILES

C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O

InChI

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

InChIKey

YOOPHLDCWPOWDX-QCICJENWSA-N

Compound name

(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxane-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	178.3
[M+NH4]+	374.12932	174.6
[M+K]+	395.05866	182.4
[M-H]-	355.08822	172.0
[M+Na-2H]-	377.07017	168.3
[M]+	356.09495	173.3
[M]-	356.09605	173.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

357.10278

174.7

[M+Na]+

379.08472

178.3

[M+NH4]+

374.12932

174.6

[M+K]+

395.05866

182.4

[M-H]-

355.08822

172.0

[M+Na-2H]-

377.07017

168.3

[M]+

356.09495

173.3

[M]-

356.09605

173.3

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

Glcabeta1-6galbeta

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe