CID 568163

Phytanic acid methyl ester

Structural Information

Molecular Formula
C21H42O2
SMILES
CC(C)CCCC(C)CCCC(C)CCCC(C)CC(=O)OC
InChI
InChI=1S/C21H42O2/c1-17(2)10-7-11-18(3)12-8-13-19(4)14-9-15-20(5)16-21(22)23-6/h17-20H,7-16H2,1-6H3
InChIKey
LAWJUFPULQZGLF-UHFFFAOYSA-N
Compound name
methyl 3,7,11,15-tetramethylhexadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

28
Patents

326.31848 Da
Monoisotopic Mass

9.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.32576 193.8
[M+Na]+ 349.30770 194.2
[M-H]- 325.31120 191.8
[M+NH4]+ 344.35230 208.0
[M+K]+ 365.28164 192.8
[M+H-H2O]+ 309.31574 187.1
[M+HCOO]- 371.31668 208.4
[M+CH3COO]- 385.33233 218.6
[M+Na-2H]- 347.29315 186.7
[M]+ 326.31793 199.7
[M]- 326.31903 199.7
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

patents stripe