CID 13963867

3,4-dimethyl-5-pentyl-2-furanundecanoic acid

Structural Information

Molecular Formula
C22H38O3
SMILES
CCCCCC1=C(C(=C(O1)CCCCCCCCCCC(=O)O)C)C
InChI
InChI=1S/C22H38O3/c1-4-5-12-15-20-18(2)19(3)21(25-20)16-13-10-8-6-7-9-11-14-17-22(23)24/h4-17H2,1-3H3,(H,23,24)
InChIKey
MCTXSZNBSIMKTO-UHFFFAOYSA-N
Compound name
11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

12
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

patents stripe