CID 6476636

Methyl phytyl ether

Structural Information

Molecular Formula
C21H42O
SMILES
C[C@@H](CCC[C@@H](C)CCC/C(=C/COC)/C)CCCC(C)C
InChI
InChI=1S/C21H42O/c1-18(2)10-7-11-19(3)12-8-13-20(4)14-9-15-21(5)16-17-22-6/h16,18-20H,7-15,17H2,1-6H3/b21-16+/t19-,20-/m1/s1
InChIKey
HJMZWDOOERQMND-ILWBRPEASA-N
Compound name
(E,7R,11R)-1-methoxy-3,7,11,15-tetramethylhexadec-2-ene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

10
Patents

310.32358 Da
Monoisotopic Mass

8.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.33086 190.8
[M+Na]+ 333.31280 191.4
[M-H]- 309.31630 188.7
[M+NH4]+ 328.35740 205.7
[M+K]+ 349.28674 188.9
[M+H-H2O]+ 293.32084 184.1
[M+HCOO]- 355.32178 206.1
[M+CH3COO]- 369.33743 215.9
[M+Na-2H]- 331.29825 184.8
[M]+ 310.32303 195.9
[M]- 310.32413 195.9
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