CID 131839736

Farnesenic acid

Structural Information

Molecular Formula
C25H46O2
SMILES
CCCCCCCCCCCC(C)CCC/C(=C\CC/C(=C\C(=O)O)/C)/C
InChI
InChI=1S/C25H46O2/c1-5-6-7-8-9-10-11-12-13-16-22(2)17-14-18-23(3)19-15-20-24(4)21-25(26)27/h19,21-22H,5-18,20H2,1-4H3,(H,26,27)/b23-19-,24-21-
InChIKey
BNQMYXIDUOKRHF-LGGASEKISA-N
Compound name
(2Z,6Z)-3,7,11-trimethyldocosa-2,6-dienoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

54
References

0
Patents

378.3498 Da
Monoisotopic Mass

10.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.35708 208.9
[M+Na]+ 401.33902 208.0
[M-H]- 377.34252 204.6
[M+NH4]+ 396.38362 208.8
[M+K]+ 417.31296 203.0
[M+H-H2O]+ 361.34706 201.8
[M+HCOO]- 423.34800 211.3
[M+CH3COO]- 437.36365 224.6
[M+Na-2H]- 399.32447 200.4
[M]+ 378.34925 213.5
[M]- 378.35035 213.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.