CID 91486

Sphinganine

Structural Information

Molecular Formula
C18H39NO2
SMILES
CCCCCCCCCCCCCCC[C@H]([C@H](CO)N)O
InChI
InChI=1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17-18,20-21H,2-16,19H2,1H3/t17-,18+/m0/s1
InChIKey
OTKJDMGTUTTYMP-ZWKOTPCHSA-N
Compound name
(2S,3R)-2-aminooctadecane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

930
References

22320
Patents

301.29807 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.30535 185.6
[M+Na]+ 324.28729 185.6
[M-H]- 300.29079 180.2
[M+NH4]+ 319.33189 198.8
[M+K]+ 340.26123 182.0
[M+H-H2O]+ 284.29533 178.7
[M+HCOO]- 346.29627 201.2
[M+CH3COO]- 360.31192 207.9
[M+Na-2H]- 322.27274 181.8
[M]+ 301.29752 187.3
[M]- 301.29862 187.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.