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

46
Patents

297.26678 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.274056 182.7
[M+Na]+ 320.255998 183.8
[M-H]- 296.259504 178.9
[M+NH4]+ 315.300603 196.7
[M+K]+ 336.229938 179.8
[M+H-H2O]+ 280.264040 175.8
[M+HCOO]- 342.264981 200.3
[M+CH3COO]- 356.280631 208.1
[M+Na-2H]- 318.241446 179.4
[M]+ 297.26623142 184.8
[M]- 297.26732858 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