CID 11056824

57818-37-8

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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.