CID 52931112

Cer(d16:1/17:0)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C33H65NO3/c1-3-5-7-9-11-13-15-16-17-19-21-23-25-27-29-33(37)34-31(30-35)32(36)28-26-24-22-20-18-14-12-10-8-6-4-2/h26,28,31-32,35-36H,3-25,27,29-30H2,1-2H3,(H,34,37)/b28-26+/t31-,32+/m0/s1

InChIKey

QBFXCLDNTKBAPQ-STSAHMJASA-N

Compound name

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

Related CIDs

2D Structure

1
Annotation Hits: 1
References: 4
Patents: 523.49646 Da
Monoisotopic Mass: 12.3
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]+	524.50374	249.7
[M+Na]+	546.48568	255.6
[M-H]-	522.48918	237.1
[M+NH4]+	541.53028	246.8
[M+K]+	562.45962	255.2
[M+H-H2O]+	506.49372	247.4
[M+HCOO]-	568.49466	248.6
[M+CH3COO]-	582.51031	252.0
[M+Na-2H]-	544.47113	233.6
[M]+	523.49591	245.2
[M]-	523.49701	245.2

Literature stripe

Patent stripe