CID 6437025

51677-68-0

Structural Information

Molecular Formula

C₂₃H₄₄O₂

SMILES

CCCCCCCC/C=C\CCCCCCCCOC(=O)CC(C)C

InChI

InChI=1S/C23H44O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-23(24)21-22(2)3/h11-12,22H,4-10,13-21H2,1-3H3/b12-11-

InChIKey

LOCNAPVACGRDIV-QXMHVHEDSA-N

Compound name

[(Z)-octadec-9-enyl] 3-methylbutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 352.33414 Da
Monoisotopic Mass: 9.3
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]+	353.34142	200.8
[M+Na]+	375.32336	201.3
[M-H]-	351.32686	198.1
[M+NH4]+	370.36796	214.0
[M+K]+	391.29730	197.2
[M+H-H2O]+	335.33140	193.3
[M+HCOO]-	397.33234	217.9
[M+CH3COO]-	411.34799	220.6
[M+Na-2H]-	373.30881	196.3
[M]+	352.33359	208.6
[M]-	352.33469	208.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe