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]+ 327.32576 193.7
[M+Na]+ 349.30770 193.4
[M-H]- 325.31120 190.3
[M+NH4]+ 344.35230 207.0
[M+K]+ 365.28164 191.6
[M+H-H2O]+ 309.31574 187.4
[M+HCOO]- 371.31668 205.8
[M+CH3COO]- 385.33233 217.6
[M+Na-2H]- 347.29315 184.8
[M]+ 326.31793 197.1
[M]- 326.31903 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.