CID 3247037

Heptadecasphinganine

Structural Information

Molecular Formula
C17H37NO2
SMILES
CCCCCCCCCCCCCC[C@H]([C@H](CO)N)O
InChI
InChI=1S/C17H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(20)16(18)15-19/h16-17,19-20H,2-15,18H2,1H3/t16-,17+/m0/s1
InChIKey
KFQUQCFJDMSIJF-DLBZAZTESA-N
Compound name
(2S,3R)-2-aminoheptadecane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

55
Patents

287.28244 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.28972 181.3
[M+Na]+ 310.27166 181.6
[M-H]- 286.27516 176.1
[M+NH4]+ 305.31626 194.9
[M+K]+ 326.24560 178.2
[M+H-H2O]+ 270.27970 174.5
[M+HCOO]- 332.28064 197.2
[M+CH3COO]- 346.29629 204.9
[M+Na-2H]- 308.25711 177.9
[M]+ 287.28189 182.5
[M]- 287.28299 182.5
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

No patent data available for this compound.