CID 6436460

17705-81-6

Structural Information

Molecular Formula

C₂₂H₄₃NO₂

SMILES

CCCCCCCC/C=C\CCCCCCCC(=O)OCC(CC)N

InChI

InChI=1S/C22H43NO2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)25-20-21(23)4-2/h11-12,21H,3-10,13-20,23H2,1-2H3/b12-11-

InChIKey

PAJXKWALMFXULT-QXMHVHEDSA-N

Compound name

2-aminobutyl (Z)-octadec-9-enoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 353.32938 Da
Monoisotopic Mass: 7.6
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]+	354.33666	200.5
[M+Na]+	376.31860	200.4
[M-H]-	352.32210	197.3
[M+NH4]+	371.36320	213.0
[M+K]+	392.29254	196.3
[M+H-H2O]+	336.32664	192.6
[M+HCOO]-	398.32758	218.2
[M+CH3COO]-	412.34323	221.8
[M+Na-2H]-	374.30405	195.6
[M]+	353.32883	206.0
[M]-	353.32993	206.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe