CID 11415391

Enigmol

Structural Information

Molecular Formula
C18H39NO2
SMILES
CCCCCCCCCCCCC[C@@H](C[C@@H]([C@H](C)N)O)O
InChI
InChI=1S/C18H39NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-17(20)15-18(21)16(2)19/h16-18,20-21H,3-15,19H2,1-2H3/t16-,17-,18-/m0/s1
InChIKey
CILLLUONWCSDCK-BZSNNMDCSA-N
Compound name
(2S,3S,5S)-2-aminooctadecane-3,5-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

182
Patents

301.29807 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.30535 186.6
[M+Na]+ 324.28729 186.3
[M-H]- 300.29079 181.3
[M+NH4]+ 319.33189 199.7
[M+K]+ 340.26123 183.3
[M+H-H2O]+ 284.29533 179.8
[M+HCOO]- 346.29627 201.2
[M+CH3COO]- 360.31192 208.8
[M+Na-2H]- 322.27274 181.4
[M]+ 301.29752 187.6
[M]- 301.29862 187.6
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