PubChemLite - 100787-31-3 (C12H23NO10)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C12H23NO10/c13-4(1-14)7(18)11(5(17)2-15)23-12-10(21)9(20)8(19)6(3-16)22-12/h1,4-12,15-21H,2-3,13H2/t4-,5+,6+,7+,8-,9-,10+,11+,12-/m0/s1

InChIKey

LAVNEPYDFKGEOD-JVCRWLNRSA-N

Compound name

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

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]+	342.13948	173.7
[M+Na]+	364.12142	174.2
[M-H]-	340.12492	167.1
[M+NH4]+	359.16602	179.7
[M+K]+	380.09536	175.4
[M+H-H2O]+	324.12946	167.2
[M+HCOO]-	386.13040	179.7
[M+CH3COO]-	400.14605	202.7
[M+Na-2H]-	362.10687	167.6
[M]+	341.13165	169.3
[M]-	341.13275	169.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

342.13948

173.7

[M+Na]+

364.12142

174.2

[M-H]-

340.12492

167.1

[M+NH4]+

359.16602

179.7

[M+K]+

380.09536

175.4

[M+H-H2O]+

324.12946

167.2

[M+HCOO]-

386.13040

179.7

[M+CH3COO]-

400.14605

202.7

[M+Na-2H]-

362.10687

167.6

[M]+

341.13165

169.3

[M]-

341.13275

169.3

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

100787-31-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe