CID 503977

Chembl4460831

Structural Information

Molecular Formula
C16H31NO4
SMILES
C1CCC(CC1)CCCCN2C[C@@H]([C@H]([C@@H]([C@H]2CO)O)O)O
InChI
InChI=1S/C16H31NO4/c18-11-13-15(20)16(21)14(19)10-17(13)9-5-4-8-12-6-2-1-3-7-12/h12-16,18-21H,1-11H2/t13-,14+,15-,16-/m1/s1
InChIKey
LDQVGLDWEACVHM-QKPAOTATSA-N
Compound name
(2R,3R,4R,5S)-1-(4-cyclohexylbutyl)-2-(hydroxymethyl)piperidine-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

35
Patents

301.2253 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.23258 176.4
[M+Na]+ 324.21452 177.6
[M-H]- 300.21802 174.4
[M+NH4]+ 319.25912 187.3
[M+K]+ 340.18846 173.4
[M+H-H2O]+ 284.22256 169.0
[M+HCOO]- 346.22350 184.7
[M+CH3COO]- 360.23915 196.5
[M+Na-2H]- 322.19997 172.9
[M]+ 301.22475 168.2
[M]- 301.22585 168.2
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