CID 26840

Phytanic acid

Structural Information

Molecular Formula
C20H40O2
SMILES
CC(C)CCCC(C)CCCC(C)CCCC(C)CC(=O)O
InChI
InChI=1S/C20H40O2/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)15-20(21)22/h16-19H,6-15H2,1-5H3,(H,21,22)
InChIKey
RLCKHJSFHOZMDR-UHFFFAOYSA-N
Compound name
3,7,11,15-tetramethylhexadecanoic acid
Related CIDs

2D Structure

compound 2d structure
9
Annotation Hits

550
References

13151
Patents

312.30283 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.31011 189.6
[M+Na]+ 335.29205 189.9
[M-H]- 311.29555 186.2
[M+NH4]+ 330.33665 203.5
[M+K]+ 351.26599 187.8
[M+H-H2O]+ 295.30009 183.2
[M+HCOO]- 357.30103 203.0
[M+CH3COO]- 371.31668 213.7
[M+Na-2H]- 333.27750 182.4
[M]+ 312.30228 193.2
[M]- 312.30338 193.2
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