CID 52929819

Phytanal

Structural Information

Molecular Formula
C20H40O
SMILES
C[C@@H](CCC[C@@H](C)CCCC(C)CC=O)CCCC(C)C
InChI
InChI=1S/C20H40O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h16-20H,6-15H2,1-5H3/t18-,19-,20?/m1/s1
InChIKey
LISGFRBQPTUNBA-LEAGNCFPSA-N
Compound name
(7R,11R)-3,7,11,15-tetramethylhexadecanal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

296.30792 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.31520 186.0
[M+Na]+ 319.29714 186.9
[M-H]- 295.30064 184.0
[M+NH4]+ 314.34174 201.4
[M+K]+ 335.27108 184.7
[M+H-H2O]+ 279.30518 179.5
[M+HCOO]- 341.30612 201.6
[M+CH3COO]- 355.32177 213.7
[M+Na-2H]- 317.28259 180.5
[M]+ 296.30737 190.7
[M]- 296.30847 190.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.