CID 21579710

Schembl22558579

Structural Information

Molecular Formula

SMILES

CCCCC/C=C\CCC(=O)CCCCCCCC(=O)NCC1=CC=CC=C1

InChI

InChI=1S/C25H39NO2/c1-2-3-4-5-6-8-14-19-24(27)20-15-9-7-10-16-21-25(28)26-22-23-17-12-11-13-18-23/h6,8,11-13,17-18H,2-5,7,9-10,14-16,19-22H2,1H3,(H,26,28)/b8-6-

InChIKey

NAPLCBOQGUNIRA-VURMDHGXSA-N

Compound name

(Z)-N-benzyl-9-oxooctadec-12-enamide

Related CIDs

2D Structure

1
Annotation Hits: 0
References: 4
Patents: 385.29807 Da
Monoisotopic Mass: 6.3
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]+	386.30535	204.8
[M+Na]+	408.28729	204.7
[M-H]-	384.29079	205.3
[M+NH4]+	403.33189	215.6
[M+K]+	424.26123	199.0
[M+H-H2O]+	368.29533	195.5
[M+HCOO]-	430.29627	223.9
[M+CH3COO]-	444.31192	226.0
[M+Na-2H]-	406.27274	202.1
[M]+	385.29752	209.0
[M]-	385.29862	209.0

Literature stripe

Patent stripe