PubChemLite - Aminopentol (C22H47NO5)

Structural Information

Molecular Formula

SMILES

CCCC[C@@H](C)[C@H]([C@H](C[C@@H](C)C[C@@H](CCCC[C@H](C[C@@H]([C@H](C)N)O)O)O)O)O

InChI

InChI=1S/C22H47NO5/c1-5-6-9-16(3)22(28)21(27)13-15(2)12-18(24)10-7-8-11-19(25)14-20(26)17(4)23/h15-22,24-28H,5-14,23H2,1-4H3/t15-,16+,17-,18+,19+,20-,21-,22+/m0/s1

InChIKey

UWWVLQOLROBFTD-GADKELDLSA-N

Compound name

(2S,3S,5R,10R,12S,14S,15R,16R)-2-amino-12,16-dimethylicosane-3,5,10,14,15-pentol

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]+	406.35271	212.6
[M+Na]+	428.33465	212.5
[M-H]-	404.33815	204.5
[M+NH4]+	423.37925	206.1
[M+K]+	444.30859	207.0
[M+H-H2O]+	388.34269	205.9
[M+HCOO]-	450.34363	192.2
[M+CH3COO]-	464.35928	224.6
[M+Na-2H]-	426.32010	198.1
[M]+	405.34488	200.1
[M]-	405.34598	200.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

406.35271

212.6

[M+Na]+

428.33465

212.5

[M-H]-

404.33815

204.5

[M+NH4]+

423.37925

206.1

[M+K]+

444.30859

207.0

[M+H-H2O]+

388.34269

205.9

[M+HCOO]-

450.34363

192.2

[M+CH3COO]-

464.35928

224.6

[M+Na-2H]-

426.32010

198.1

[M]+

405.34488

200.1

[M]-

405.34598

200.1

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

Aminopentol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe