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

22580
Patents

301.29807 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.305346 185.6
[M+Na]+ 324.287288 185.6
[M-H]- 300.290794 180.2
[M+NH4]+ 319.331893 198.8
[M+K]+ 340.261228 182.0
[M+H-H2O]+ 284.295330 178.7
[M+HCOO]- 346.296271 201.2
[M+CH3COO]- 360.311921 207.9
[M+Na-2H]- 322.272736 181.8
[M]+ 301.29752142 187.3
[M]- 301.29861858 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.