CID 44629799

88332-30-3

Structural Information

Molecular Formula

C₂₇H₅₄O₂

SMILES

CCCCCCCCCCCCCC(=O)OC(C)C(CCC(C)C)CCC(C)C

InChI

InChI=1S/C27H54O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-27(28)29-25(6)26(21-19-23(2)3)22-20-24(4)5/h23-26H,7-22H2,1-6H3

InChIKey

JHAGSLRTFDBCLA-UHFFFAOYSA-N

Compound name

[6-methyl-3-(3-methylbutyl)heptan-2-yl] tetradecanoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 21
Patents: 410.41238 Da
Monoisotopic Mass: 11.5
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]+	411.419656	221.2
[M+Na]+	433.401598	219.1
[M-H]-	409.405104	217.9
[M+NH4]+	428.446203	224.3
[M+K]+	449.375538	216.1
[M+H-H2O]+	393.409640	213.4
[M+HCOO]-	455.410581	220.6
[M+CH3COO]-	469.426231	235.9
[M+Na-2H]-	431.387046	210.9
[M]+	410.41183142	229.3
[M]-	410.41292858	229.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe