CID 44584335

N-heptadecanoyl-d-erythro-sphingosine

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C35H69NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35(39)36-33(32-37)34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h28,30,33-34,37-38H,3-27,29,31-32H2,1-2H3,(H,36,39)/b30-28+/t33-,34+/m0/s1

InChIKey

ICWGMOFDULMCFL-QKSCFGQVSA-N

Compound name

N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]heptadecanamide

Related CIDs

2D Structure

1
Annotation Hits: 1
References: 98
Patents: 551.5278 Da
Monoisotopic Mass: 13.4
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]+	552.53508	256.5
[M+Na]+	574.51702	262.1
[M-H]-	550.52052	243.1
[M+NH4]+	569.56162	253.6
[M+K]+	590.49096	262.5
[M+H-H2O]+	534.52506	254.0
[M+HCOO]-	596.52600	254.6
[M+CH3COO]-	610.54165	257.6
[M+Na-2H]-	572.50247	239.5
[M]+	551.52725	251.9
[M]-	551.52835	251.9

Literature stripe

Patent stripe