CID 5280435

Phytol

Structural Information

Molecular Formula
C20H40O
SMILES
C[C@@H](CCC[C@@H](C)CCC/C(=C/CO)/C)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/h15,17-19,21H,6-14,16H2,1-5H3/b20-15+/t18-,19-/m1/s1
InChIKey
BOTWFXYSPFMFNR-PYDDKJGSSA-N
Compound name
(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-ol
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

416
References

18512
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 186.8
[M+Na]+ 319.29714 187.3
[M-H]- 295.30064 183.4
[M+NH4]+ 314.34174 201.5
[M+K]+ 335.27108 184.2
[M+H-H2O]+ 279.30518 180.5
[M+HCOO]- 341.30612 200.9
[M+CH3COO]- 355.32177 210.3
[M+Na-2H]- 317.28259 180.7
[M]+ 296.30737 189.5
[M]- 296.30847 189.5
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