CID 4129360

Dodecyl hexadec-9-enoate

Structural Information

Molecular Formula

C₂₈H₅₄O₂

SMILES

CCCCCCCCCCCCOC(=O)CCCCCCCC=CCCCCCC

InChI

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

InChIKey

CDXFYPWJGOODOG-UHFFFAOYSA-N

Compound name

dodecyl hexadec-9-enoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 35
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]+	423.41966	221.8
[M+Na]+	445.40160	220.3
[M-H]-	421.40510	217.9
[M+NH4]+	440.44620	222.3
[M+K]+	461.37554	214.5
[M+H-H2O]+	405.40964	213.2
[M+HCOO]-	467.41058	234.3
[M+CH3COO]-	481.42623	234.5
[M+Na-2H]-	443.38705	215.9
[M]+	422.41183	232.1
[M]-	422.41293	232.1

Literature stripe

literature stripe

Patent stripe

patents stripe