Trehalosamine (C12H23NO10)

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)N)O)O)O

InChI

InChI=1S/C12H23NO10/c13-5-8(18)6(16)3(1-14)21-11(5)23-12-10(20)9(19)7(17)4(2-15)22-12/h3-12,14-20H,1-2,13H2/t3-,4-,5-,6-,7-,8-,9+,10-,11-,12-/m1/s1

InChIKey

YSVQUZOHQULZQP-OCEKCAHXSA-N

Compound name

(2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-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]+	342.139476	177.3
[M+Na]+	364.121418	180.5
[M-H]-	340.124924	175.5
[M+NH4]+	359.166023	183.0
[M+K]+	380.095358	180.9
[M+H-H2O]+	324.129460	170.5
[M+HCOO]-	386.130401	183.0
[M+CH3COO]-	400.146051	203.6
[M+Na-2H]-	362.106866	174.0
[M]+	341.13165142	172.4
[M]-	341.13274858	172.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

342.139476

177.3

[M+Na]+

364.121418

180.5

[M-H]-

340.124924

175.5

[M+NH4]+

359.166023

183.0

[M+K]+

380.095358

180.9

[M+H-H2O]+

324.129460

170.5

[M+HCOO]-

386.130401

183.0

[M+CH3COO]-

400.146051

203.6

[M+Na-2H]-

362.106866

174.0

[M]+

341.13165142

172.4

[M]-

341.13274858

172.4

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

Trehalosamine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe