CID 21629598

Cer(d14:1/18:0)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C32H63NO3/c1-3-5-7-9-11-13-14-15-16-17-18-20-22-24-26-28-32(36)33-30(29-34)31(35)27-25-23-21-19-12-10-8-6-4-2/h25,27,30-31,34-35H,3-24,26,28-29H2,1-2H3,(H,33,36)/b27-25+/t30-,31+/m0/s1

InChIKey

NCKNBDIYAHEWMH-JHRQRACZSA-N

Compound name

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

Related CIDs

2D Structure

1
Annotation Hits: 1
References: 4
Patents: 509.4808 Da
Monoisotopic Mass: 11.8
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]+	510.48808	246.3
[M+Na]+	532.47002	252.4
[M-H]-	508.47352	234.1
[M+NH4]+	527.51462	243.4
[M+K]+	548.44396	251.5
[M+H-H2O]+	492.47806	244.1
[M+HCOO]-	554.47900	245.6
[M+CH3COO]-	568.49465	249.1
[M+Na-2H]-	530.45547	230.6
[M]+	509.48025	241.9
[M]-	509.48135	241.9

Literature stripe

Patent stripe