CID 42608343

Sphingadienine

Structural Information

Molecular Formula
C18H35NO2
SMILES
CCC/C=C\CCCCCCCC/C=C/[C@H]([C@H](CO)N)O
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/h4-5,14-15,17-18,20-21H,2-3,6-13,16,19H2,1H3/b5-4-,15-14+/t17-,18+/m0/s1
InChIKey
KWDXKYNWAKMLKK-YQDZIVAPSA-N
Compound name
(2S,3R,4E,14Z)-2-aminooctadeca-4,14-diene-1,3-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

19
References

262
Patents

297.26678 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.274056 183.2
[M+Na]+ 320.255998 183.9
[M-H]- 296.259504 178.0
[M+NH4]+ 315.300603 196.5
[M+K]+ 336.229938 179.0
[M+H-H2O]+ 280.264040 176.5
[M+HCOO]- 342.264981 199.2
[M+CH3COO]- 356.280631 204.9
[M+Na-2H]- 318.241446 179.4
[M]+ 297.26623142 183.2
[M]- 297.26732858 183.2
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