CID 73347575

Chembl2413163

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)NCC1=CC=CC=C1

InChI

InChI=1S/C31H53NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-28-31(33)32-29-30-26-23-22-24-27-30/h9-10,22-24,26-27H,2-8,11-21,25,28-29H2,1H3,(H,32,33)/b10-9-

InChIKey

LQJKLTWHJMDOQD-KTKRTIGZSA-N

Compound name

(Z)-N-benzyltetracos-15-enamide

Related CIDs

2D Structure

1
Annotation Hits: 1
References: 4
Patents: 455.41272 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]+	456.42000	228.1
[M+Na]+	478.40194	225.4
[M-H]-	454.40544	227.2
[M+NH4]+	473.44654	236.2
[M+K]+	494.37588	217.8
[M+H-H2O]+	438.40998	217.6
[M+HCOO]-	500.41092	245.7
[M+CH3COO]-	514.42657	241.7
[M+Na-2H]-	476.38739	223.4
[M]+	455.41217	234.3
[M]-	455.41327	234.3

Literature stripe

Patent stripe