PubChemLite - Trehalose (C12H22O11)

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]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O

InChI

InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1

InChIKey

HDTRYLNUVZCQOY-LIZSDCNHSA-N

Compound name

(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-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]+	343.12348	174.7
[M+Na]+	365.10542	178.0
[M-H]-	341.10892	172.1
[M+NH4]+	360.15002	180.1
[M+K]+	381.07936	178.7
[M+H-H2O]+	325.11346	168.3
[M+HCOO]-	387.11440	178.6
[M+CH3COO]-	401.13005	198.9
[M+Na-2H]-	363.09087	172.0
[M]+	342.11565	171.2
[M]-	342.11675	171.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

343.12348

174.7

[M+Na]+

365.10542

178.0

[M-H]-

341.10892

172.1

[M+NH4]+

360.15002

180.1

[M+K]+

381.07936

178.7

[M+H-H2O]+

325.11346

168.3

[M+HCOO]-

387.11440

178.6

[M+CH3COO]-

401.13005

198.9

[M+Na-2H]-

363.09087

172.0

[M]+

342.11565

171.2

[M]-

342.11675

171.2

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

Trehalose

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe