CID 71374382

3,4-dimethyl-5-propyl-2-furantridecanoic acid

Structural Information

Molecular Formula
C22H38O3
SMILES
CCCC1=C(C(=C(O1)CCCCCCCCCCCCC(=O)O)C)C
InChI
InChI=1S/C22H38O3/c1-4-15-20-18(2)19(3)21(25-20)16-13-11-9-7-5-6-8-10-12-14-17-22(23)24/h4-17H2,1-3H3,(H,23,24)
InChIKey
IGZNOKSSNQTWMY-UHFFFAOYSA-N
Compound name
13-(3,4-dimethyl-5-propylfuran-2-yl)tridecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

350.2821 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.28938 194.6
[M+Na]+ 373.27132 198.6
[M-H]- 349.27482 196.0
[M+NH4]+ 368.31592 208.2
[M+K]+ 389.24526 195.0
[M+H-H2O]+ 333.27936 187.8
[M+HCOO]- 395.28030 212.8
[M+CH3COO]- 409.29595 217.2
[M+Na-2H]- 371.25677 190.8
[M]+ 350.28155 202.8
[M]- 350.28265 202.8
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

No patent data available for this compound.