CID 5354230

Amyl oleate

Structural Information

Molecular Formula

C₂₃H₄₄O₂

SMILES

CCCCCCCC/C=C\CCCCCCCC(=O)OCCCCC

InChI

InChI=1S/C23H44O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-23(24)25-22-20-6-4-2/h12-13H,3-11,14-22H2,1-2H3/b13-12-

InChIKey

YEUKJHYLBPPSQJ-SEYXRHQNSA-N

Compound name

pentyl (Z)-octadec-9-enoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 534
Patents: 352.33414 Da
Monoisotopic Mass: 9.4
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]+	353.341416	200.0
[M+Na]+	375.323358	200.7
[M-H]-	351.326864	197.2
[M+NH4]+	370.367963	213.3
[M+K]+	391.297298	196.1
[M+H-H2O]+	335.331400	192.4
[M+HCOO]-	397.332341	218.1
[M+CH3COO]-	411.347991	219.8
[M+Na-2H]-	373.308806	196.8
[M]+	352.33359142	208.5
[M]-	352.33468858	208.5

Literature stripe

literature stripe

Patent stripe

patents stripe