CID 5353623

Farnesylthioacetic acid

Structural Information

Molecular Formula
C17H28O2S
SMILES
CC(=CCC/C(=C/CC/C(=C/CSCC(=O)O)/C)/C)C
InChI
InChI=1S/C17H28O2S/c1-14(2)7-5-8-15(3)9-6-10-16(4)11-12-20-13-17(18)19/h7,9,11H,5-6,8,10,12-13H2,1-4H3,(H,18,19)/b15-9+,16-11+
InChIKey
GNWWFEVBHYESNK-XGGJEREUSA-N
Compound name
2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylacetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

10
References

70
Patents

296.181 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.18828 178.0
[M+Na]+ 319.17022 183.9
[M+NH4]+ 314.21482 182.7
[M+K]+ 335.14416 176.6
[M-H]- 295.17372 174.8
[M+Na-2H]- 317.15567 176.1
[M]+ 296.18045 177.9
[M]- 296.18155 177.9
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