CID 138961635

Schembl30654023

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C31H63NO4/c1-3-5-7-9-11-13-14-15-16-18-20-22-24-26-30(35)32-28(27-33)31(36)29(34)25-23-21-19-17-12-10-8-6-4-2/h28-29,31,33-34,36H,3-27H2,1-2H3,(H,32,35)/t28-,29+,31-/m0/s1

InChIKey

IBCHNZWBQWAYRX-FLBADVGZSA-N

Compound name

N-[(2S,3S,4R)-1,3,4-trihydroxypentadecan-2-yl]hexadecanamide

Related CIDs

2D Structure

1
Annotation Hits: 0
References: 1
Patents: 513.4757 Da
Monoisotopic Mass: 10.6
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]+	514.48298	245.5
[M+Na]+	536.46492	250.0
[M-H]-	512.46842	234.5
[M+NH4]+	531.50952	242.3
[M+K]+	552.43886	249.8
[M+H-H2O]+	496.47296	242.9
[M+HCOO]-	558.47390	240.2
[M+CH3COO]-	572.48955	247.9
[M+Na-2H]-	534.45037	229.2
[M]+	513.47515	240.0
[M]-	513.47625	240.0

Literature stripe

Patent stripe