CID 5352772

Farnesyl hexanoate, (e,e)-

Structural Information

Molecular Formula
C21H36O2
SMILES
CCCCCC(=O)OC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C
InChI
InChI=1S/C21H36O2/c1-6-7-8-15-21(22)23-17-16-20(5)14-10-13-19(4)12-9-11-18(2)3/h11,13,16H,6-10,12,14-15,17H2,1-5H3/b19-13+,20-16+
InChIKey
RLRVQTPROCYANT-ZMLAXJCCSA-N
Compound name
[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] hexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

320.27155 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.27883 188.8
[M+Na]+ 343.26077 190.5
[M-H]- 319.26427 186.9
[M+NH4]+ 338.30537 203.3
[M+K]+ 359.23471 186.8
[M+H-H2O]+ 303.26881 182.3
[M+HCOO]- 365.26975 205.1
[M+CH3COO]- 379.28540 213.2
[M+Na-2H]- 341.24622 183.1
[M]+ 320.27100 193.0
[M]- 320.27210 193.0
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