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

892
Patents

299.28244 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.289716 184.0
[M+Na]+ 322.271658 184.7
[M-H]- 298.275164 180.1
[M+NH4]+ 317.316263 197.9
[M+K]+ 338.245598 181.3
[M+H-H2O]+ 282.279700 177.0
[M+HCOO]- 344.280641 201.4
[M+CH3COO]- 358.296291 209.6
[M+Na-2H]- 320.257106 180.7
[M]+ 299.28189142 186.9
[M]- 299.28298858 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

literature stripe

Patent stripe

patents stripe