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
3
Annotation Hits

53
References

666
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 181.2
[M+Na]+ 322.27166 186.6
[M+NH4]+ 317.31626 185.8
[M+K]+ 338.24560 180.3
[M-H]- 298.27516 179.1
[M+Na-2H]- 320.25711 180.0
[M]+ 299.28189 180.8
[M]- 299.28299 180.8
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