CID 3080668

Thmd

Structural Information

Molecular Formula

C₂₁H₄₂O₂

SMILES

CC(C)CCCC(C)CCCC(C)CCCC(C)CCC(=O)O

InChI

InChI=1S/C21H42O2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21(22)23/h17-20H,6-16H2,1-5H3,(H,22,23)

InChIKey

ORMFWDWAJNERRN-UHFFFAOYSA-N

Compound name

4,8,12,16-tetramethylheptadecanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 160
Patents: 326.31848 Da
Monoisotopic Mass: 8.7
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]+	327.325756	194.2
[M+Na]+	349.307698	194.0
[M-H]-	325.311204	190.6
[M+NH4]+	344.352303	207.5
[M+K]+	365.281638	191.7
[M+H-H2O]+	309.315740	187.6
[M+HCOO]-	371.316681	207.2
[M+CH3COO]-	385.332331	216.7
[M+Na-2H]-	347.293146	186.4
[M]+	326.31793142	198.2
[M]-	326.31902858	198.2

Literature stripe

literature stripe

Patent stripe

patents stripe