Refchem:942892 (C12H22O11)

Structural Information

Molecular Formula

SMILES

C1[C@H]([C@H]([C@@H]([C@@](O1)(CO)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O

InChI

InChI=1S/C12H22O11/c13-1-5-7(17)8(18)9(19)11(22-5)23-10-6(16)4(15)2-21-12(10,20)3-14/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1

InChIKey

SEWFWJUQVJHATO-UGDNZRGBSA-N

Compound name

(2S,3S,4R,5R)-2-(hydroxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,4,5-triol

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]+	343.123476	173.6
[M+Na]+	365.105418	177.1
[M-H]-	341.108924	170.8
[M+NH4]+	360.150023	180.8
[M+K]+	381.079358	178.1
[M+H-H2O]+	325.113460	168.4
[M+HCOO]-	387.114401	177.5
[M+CH3COO]-	401.130051	196.8
[M+Na-2H]-	363.090866	173.3
[M]+	342.11565142	170.3
[M]-	342.11674858	170.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

343.123476

173.6

[M+Na]+

365.105418

177.1

[M-H]-

341.108924

170.8

[M+NH4]+

360.150023

180.8

[M+K]+

381.079358

178.1

[M+H-H2O]+

325.113460

168.4

[M+HCOO]-

387.114401

177.5

[M+CH3COO]-

401.130051

196.8

[M+Na-2H]-

363.090866

173.3

[M]+

342.11565142

170.3

[M]-

342.11674858

170.3

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

Refchem:942892

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe