Trehalulose (C12H22O11)

Structural Information

Molecular Formula

SMILES

C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OCC(=O)[C@H]([C@@H]([C@@H](CO)O)O)O)O)O)O)O

InChI

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

InChIKey

NMELTECMHKKXLF-DGQJZECASA-N

Compound name

(3S,4R,5R)-3,4,5,6-tetrahydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-one

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	171.4
[M+Na]+	365.105418	172.2
[M-H]-	341.108924	164.0
[M+NH4]+	360.150023	177.2
[M+K]+	381.079358	173.5
[M+H-H2O]+	325.113460	165.4
[M+HCOO]-	387.114401	175.8
[M+CH3COO]-	401.130051	197.9
[M+Na-2H]-	363.090866	165.9
[M]+	342.11565142	168.5
[M]-	342.11674858	168.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

343.123476

171.4

[M+Na]+

365.105418

172.2

[M-H]-

341.108924

164.0

[M+NH4]+

360.150023

177.2

[M+K]+

381.079358

173.5

[M+H-H2O]+

325.113460

165.4

[M+HCOO]-

387.114401

175.8

[M+CH3COO]-

401.130051

197.9

[M+Na-2H]-

363.090866

165.9

[M]+

342.11565142

168.5

[M]-

342.11674858

168.5

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

Trehalulose

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe