CID 10453

Isophytol

Structural Information

Molecular Formula
C20H40O
SMILES
CC(C)CCCC(C)CCCC(C)CCCC(C)(C=C)O
InChI
InChI=1S/C20H40O/c1-7-20(6,21)16-10-15-19(5)14-9-13-18(4)12-8-11-17(2)3/h7,17-19,21H,1,8-16H2,2-6H3
InChIKey
KEVYVLWNCKMXJX-UHFFFAOYSA-N
Compound name
3,7,11,15-tetramethylhexadec-1-en-3-ol
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

19
References

1975
Patents

296.30792 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.315196 184.7
[M+Na]+ 319.297138 185.9
[M-H]- 295.300644 181.6
[M+NH4]+ 314.341743 199.6
[M+K]+ 335.271078 182.8
[M+H-H2O]+ 279.305180 179.1
[M+HCOO]- 341.306121 198.4
[M+CH3COO]- 355.321771 210.5
[M+Na-2H]- 317.282586 180.9
[M]+ 296.30737142 187.8
[M]- 296.30846858 187.8
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