CID 122121

Phytosphingosine

Structural Information

Molecular Formula
C18H39NO3
SMILES
CCCCCCCCCCCCCC[C@H]([C@H]([C@H](CO)N)O)O
InChI
InChI=1S/C18H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(21)18(22)16(19)15-20/h16-18,20-22H,2-15,19H2,1H3/t16-,17+,18-/m0/s1
InChIKey
AERBNCYCJBRYDG-KSZLIROESA-N
Compound name
(2S,3S,4R)-2-aminooctadecane-1,3,4-triol
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

413
References

12551
Patents

317.293 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.30028 189.1
[M+Na]+ 340.28222 188.2
[M-H]- 316.28572 182.3
[M+NH4]+ 335.32682 200.6
[M+K]+ 356.25616 184.9
[M+H-H2O]+ 300.29026 182.1
[M+HCOO]- 362.29120 202.4
[M+CH3COO]- 376.30685 208.3
[M+Na-2H]- 338.26767 183.4
[M]+ 317.29245 189.5
[M]- 317.29355 189.5
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