CID 85599125

2,3,7,11,15-pentamethylhexadecanoic acid

Structural Information

Molecular Formula
C21H42O2
SMILES
CC(C)CCCC(C)CCCC(C)CCCC(C)C(C)C(=O)O
InChI
InChI=1S/C21H42O2/c1-16(2)10-7-11-17(3)12-8-13-18(4)14-9-15-19(5)20(6)21(22)23/h16-20H,7-15H2,1-6H3,(H,22,23)
InChIKey
JQTZSEREVATIFK-UHFFFAOYSA-N
Compound name
2,3,7,11,15-pentamethylhexadecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

326.31848 Da
Monoisotopic Mass

8.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.325756 193.7
[M+Na]+ 349.307698 193.4
[M-H]- 325.311204 190.3
[M+NH4]+ 344.352303 207.0
[M+K]+ 365.281638 191.6
[M+H-H2O]+ 309.315740 187.4
[M+HCOO]- 371.316681 205.8
[M+CH3COO]- 385.332331 217.6
[M+Na-2H]- 347.293146 184.8
[M]+ 326.31793142 197.1
[M]- 326.31902858 197.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.