CID 5282182

Gefarnate

Structural Information

Molecular Formula
C27H44O2
SMILES
CC(=CCC/C(=C/CC/C(=C/CCC(=O)OC/C=C(\C)/CCC=C(C)C)/C)/C)C
InChI
InChI=1S/C27H44O2/c1-22(2)12-8-14-24(5)16-10-17-25(6)18-11-19-27(28)29-21-20-26(7)15-9-13-23(3)4/h12-13,16,18,20H,8-11,14-15,17,19,21H2,1-7H3/b24-16+,25-18+,26-20+
InChIKey
ZPACYDRSPFRDHO-ROBAGEODSA-N
Compound name
[(2E)-3,7-dimethylocta-2,6-dienyl] (4E,8E)-5,9,13-trimethyltetradeca-4,8,12-trienoate
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

67
References

2796
Patents

400.33414 Da
Monoisotopic Mass

9.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.34142 210.2
[M+Na]+ 423.32336 215.1
[M+NH4]+ 418.36796 213.7
[M+K]+ 439.29730 212.3
[M-H]- 399.32686 204.5
[M+Na-2H]- 421.30881 206.4
[M]+ 400.33359 209.8
[M]- 400.33469 209.8
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