CID 5280335

Sphingosine

Structural Information

Molecular Formula

C₁₈H₃₇NO₂

SMILES

CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO)N)O

InChI

InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-15,17-18,20-21H,2-13,16,19H2,1H3/b15-14+/t17-,18+/m0/s1

InChIKey

WWUZIQQURGPMPG-KRWOKUGFSA-N

Compound name

(E,2S,3R)-2-aminooctadec-4-ene-1,3-diol

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 8756
References: 40120
Patents: 299.28244 Da
Monoisotopic Mass: 5.3
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]+	300.28972	184.4
[M+Na]+	322.27166	184.7
[M-H]-	298.27516	179.1
[M+NH4]+	317.31626	197.6
[M+K]+	338.24560	180.5
[M+H-H2O]+	282.27970	177.6
[M+HCOO]-	344.28064	200.3
[M+CH3COO]-	358.29629	206.4
[M+Na-2H]-	320.25711	180.6
[M]+	299.28189	185.3
[M]-	299.28299	185.3

Literature stripe

literature stripe

Patent stripe

patents stripe