CID 6436515

Hexyl (z)-docos-13-enoate

Structural Information

Molecular Formula

C₂₈H₅₄O₂

SMILES

CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OCCCCCC

InChI

InChI=1S/C28H54O2/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-28(29)30-27-25-8-6-4-2/h13-14H,3-12,15-27H2,1-2H3/b14-13-

InChIKey

BTCSWCWVQVIBDB-YPKPFQOOSA-N

Compound name

hexyl (Z)-docos-13-enoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 422.41238 Da
Monoisotopic Mass: 12.1
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]+	423.419656	221.8
[M+Na]+	445.401598	220.3
[M-H]-	421.405104	217.9
[M+NH4]+	440.446203	222.3
[M+K]+	461.375538	214.5
[M+H-H2O]+	405.409640	213.2
[M+HCOO]-	467.410581	234.3
[M+CH3COO]-	481.426231	234.5
[M+Na-2H]-	443.387046	215.9
[M]+	422.41183142	232.1
[M]-	422.41292858	232.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe