CID 87337783

Hexyldecyl hexyldecanoate

Structural Information

Molecular Formula

C₃₂H₆₄O₂

SMILES

CCCCCCCCCC(CCCCCC)OC(=O)C(CCCCCC)CCCCCCCC

InChI

InChI=1S/C32H64O2/c1-5-9-13-17-19-21-25-29-31(28-24-16-12-8-4)34-32(33)30(26-22-15-11-7-3)27-23-20-18-14-10-6-2/h30-31H,5-29H2,1-4H3

InChIKey

KXMLMTSYPNGSGI-UHFFFAOYSA-N

Compound name

hexadecan-7-yl 2-hexyldecanoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 38
Patents: 480.49063 Da
Monoisotopic Mass: 14.7
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]+	481.49791	238.8
[M+Na]+	503.47985	246.0
[M-H]-	479.48335	223.8
[M+NH4]+	498.52445	240.5
[M+K]+	519.45379	246.6
[M+H-H2O]+	463.48789	233.5
[M+HCOO]-	525.48883	242.8
[M+CH3COO]-	539.50448	248.7
[M+Na-2H]-	501.46530	232.0
[M]+	480.49008	240.1
[M]-	480.49118	240.1

Literature stripe

literature stripe

Patent stripe

patents stripe