CID 475540

N-(7-oxadecyl)deoxynojirimycin

Structural Information

Molecular Formula
C15H31NO5
SMILES
CCCOCCCCCCN1C[C@@H]([C@H]([C@@H]([C@H]1CO)O)O)O
InChI
InChI=1S/C15H31NO5/c1-2-8-21-9-6-4-3-5-7-16-10-13(18)15(20)14(19)12(16)11-17/h12-15,17-20H,2-11H2,1H3/t12-,13+,14-,15-/m1/s1
InChIKey
OLYHECNPMKMYII-LXTVHRRPSA-N
Compound name
(2R,3R,4R,5S)-2-(hydroxymethyl)-1-(6-propoxyhexyl)piperidine-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

92
Patents

305.2202 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.22748 176.0
[M+Na]+ 328.20942 179.2
[M-H]- 304.21292 171.4
[M+NH4]+ 323.25402 187.3
[M+K]+ 344.18336 175.8
[M+H-H2O]+ 288.21746 169.2
[M+HCOO]- 350.21840 187.7
[M+CH3COO]- 364.23405 198.6
[M+Na-2H]- 326.19487 173.5
[M]+ 305.21965 175.6
[M]- 305.22075 175.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe