CID 3058739

Safingol

Structural Information

Molecular Formula

C₁₈H₃₉NO₂

SMILES

CCCCCCCCCCCCCCC[C@@H]([C@H](CO)N)O

InChI

InChI=1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17-18,20-21H,2-16,19H2,1H3/t17-,18-/m0/s1

InChIKey

OTKJDMGTUTTYMP-ROUUACIJSA-N

Compound name

(2S,3S)-2-aminooctadecane-1,3-diol

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 930
References: 22580
Patents: 301.29807 Da
Monoisotopic Mass: 5.8
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]+	302.305346	185.6
[M+Na]+	324.287288	185.6
[M-H]-	300.290794	180.2
[M+NH4]+	319.331893	198.8
[M+K]+	340.261228	182.0
[M+H-H2O]+	284.295330	178.7
[M+HCOO]-	346.296271	201.2
[M+CH3COO]-	360.311921	207.9
[M+Na-2H]-	322.272736	181.8
[M]+	301.29752142	187.3
[M]-	301.29861858	187.3

Literature stripe

literature stripe

Patent stripe

patents stripe