CID 131819629

9-(3,4-dimethyl-5-butylfuran-2-yl)-nonanoic acid

Structural Information

Molecular Formula
C19H32O3
SMILES
CCCCC1=C(C(=C(O1)CCCCCCCCC(=O)O)C)C
InChI
InChI=1S/C19H32O3/c1-4-5-12-17-15(2)16(3)18(22-17)13-10-8-6-7-9-11-14-19(20)21/h4-14H2,1-3H3,(H,20,21)
InChIKey
IZEBSZFMLJHHME-UHFFFAOYSA-N
Compound name
9-(5-butyl-3,4-dimethylfuran-2-yl)nonanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

308.23514 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.24242 180.7
[M+Na]+ 331.22436 186.1
[M-H]- 307.22786 182.7
[M+NH4]+ 326.26896 196.1
[M+K]+ 347.19830 183.2
[M+H-H2O]+ 291.23240 174.5
[M+HCOO]- 353.23334 200.0
[M+CH3COO]- 367.24899 208.3
[M+Na-2H]- 329.20981 178.6
[M]+ 308.23459 187.8
[M]- 308.23569 187.8
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.