CID 71339239

3-methyl-5-propyl-2-furanundecanoic acid

Structural Information

Molecular Formula
C19H32O3
SMILES
CCCC1=CC(=C(O1)CCCCCCCCCCC(=O)O)C
InChI
InChI=1S/C19H32O3/c1-3-12-17-15-16(2)18(22-17)13-10-8-6-4-5-7-9-11-14-19(20)21/h15H,3-14H2,1-2H3,(H,20,21)
InChIKey
XZOBJEOEOJXQBF-UHFFFAOYSA-N
Compound name
11-(3-methyl-5-propylfuran-2-yl)undecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

308.23514 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.24242 181.5
[M+Na]+ 331.22436 185.9
[M-H]- 307.22786 183.1
[M+NH4]+ 326.26896 196.5
[M+K]+ 347.19830 183.0
[M+H-H2O]+ 291.23240 174.9
[M+HCOO]- 353.23334 200.8
[M+CH3COO]- 367.24899 207.1
[M+Na-2H]- 329.20981 179.9
[M]+ 308.23459 188.2
[M]- 308.23569 188.2
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