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: 11140
Patents: 317.293 Da
Monoisotopic Mass: 4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	318.300276	189.1
[M+Na]+	340.282218	188.2
[M-H]-	316.285724	182.3
[M+NH4]+	335.326823	200.6
[M+K]+	356.256158	184.9
[M+H-H2O]+	300.290260	182.1
[M+HCOO]-	362.291201	202.4
[M+CH3COO]-	376.306851	208.3
[M+Na-2H]-	338.267666	183.4
[M]+	317.29245142	189.5
[M]-	317.29354858	189.5

Literature stripe

literature stripe

Patent stripe

patents stripe