CID 11056824

3-methyl-5-pentyl-2-furanundecanoic acid

Structural Information

Molecular Formula
C21H36O3
SMILES
CCCCCC1=CC(=C(O1)CCCCCCCCCCC(=O)O)C
InChI
InChI=1S/C21H36O3/c1-3-4-11-14-19-17-18(2)20(24-19)15-12-9-7-5-6-8-10-13-16-21(22)23/h17H,3-16H2,1-2H3,(H,22,23)
InChIKey
QDTBMEGPXZUECM-UHFFFAOYSA-N
Compound name
11-(3-methyl-5-pentylfuran-2-yl)undecanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

19
Patents

336.26645 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.27373 190.7
[M+Na]+ 359.25567 194.2
[M-H]- 335.25917 191.9
[M+NH4]+ 354.30027 204.6
[M+K]+ 375.22961 190.9
[M+H-H2O]+ 319.26371 183.7
[M+HCOO]- 381.26465 209.3
[M+CH3COO]- 395.28030 213.0
[M+Na-2H]- 357.24112 188.0
[M]+ 336.26590 198.1
[M]- 336.26700 198.1
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