CID 9839212

3-ketosphingosine

Structural Information

Molecular Formula
C18H35NO2
SMILES
CCCCCCCCCCCCC/C=C/C(=O)[C@H](CO)N
InChI
InChI=1S/C18H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-15,17,20H,2-13,16,19H2,1H3/b15-14+/t17-/m0/s1
InChIKey
VWTPJNGTEYZXFV-ZWKQNVPVSA-N
Compound name
(E,2S)-2-amino-1-hydroxyoctadec-4-en-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

44
Patents

297.26678 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.27406 182.7
[M+Na]+ 320.25600 183.8
[M-H]- 296.25950 178.9
[M+NH4]+ 315.30060 196.7
[M+K]+ 336.22994 179.8
[M+H-H2O]+ 280.26404 175.8
[M+HCOO]- 342.26498 200.3
[M+CH3COO]- 356.28063 208.1
[M+Na-2H]- 318.24145 179.4
[M]+ 297.26623 184.8
[M]- 297.26733 184.8
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

patents stripe