CID 5275508

Methyl farnesoate

Structural Information

Molecular Formula
C16H26O2
SMILES
CC(=CCC/C(=C/CC/C(=C/C(=O)OC)/C)/C)C
InChI
InChI=1S/C16H26O2/c1-13(2)8-6-9-14(3)10-7-11-15(4)12-16(17)18-5/h8,10,12H,6-7,9,11H2,1-5H3/b14-10+,15-12+
InChIKey
NWKXNIPBVLQYAB-VDQVFBMKSA-N
Compound name
methyl (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

129
References

117
Patents

250.19328 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.20056 165.6
[M+Na]+ 273.18250 169.5
[M-H]- 249.18600 164.8
[M+NH4]+ 268.22710 183.0
[M+K]+ 289.15644 167.0
[M+H-H2O]+ 233.19054 160.1
[M+HCOO]- 295.19148 183.6
[M+CH3COO]- 309.20713 198.4
[M+Na-2H]- 271.16795 162.6
[M]+ 250.19273 168.0
[M]- 250.19383 168.0
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