CID 439853

3-dehydrosphinganine

Structural Information

Molecular Formula
C18H37NO2
SMILES
CCCCCCCCCCCCCCCC(=O)[C@H](CO)N
InChI
InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17,20H,2-16,19H2,1H3/t17-/m0/s1
InChIKey
KBUNOSOGGAARKZ-KRWDZBQOSA-N
Compound name
(2S)-2-amino-1-hydroxyoctadecan-3-one
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

53
References

599
Patents

299.28244 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.28972 184.0
[M+Na]+ 322.27166 184.7
[M-H]- 298.27516 180.1
[M+NH4]+ 317.31626 197.9
[M+K]+ 338.24560 181.3
[M+H-H2O]+ 282.27970 177.0
[M+HCOO]- 344.28064 201.4
[M+CH3COO]- 358.29629 209.6
[M+Na-2H]- 320.25711 180.7
[M]+ 299.28189 186.9
[M]- 299.28299 186.9
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.