CID 131819623

3-methyl-5-pentyl-2-furanpentadecanoic acid

Structural Information

Molecular Formula
C25H44O3
SMILES
CCCCCC1=CC(=C(O1)CCCCCCCCCCCCCCC(=O)O)C
InChI
InChI=1S/C25H44O3/c1-3-4-15-18-23-21-22(2)24(28-23)19-16-13-11-9-7-5-6-8-10-12-14-17-20-25(26)27/h21H,3-20H2,1-2H3,(H,26,27)
InChIKey
ZXUFZNDRPGKIFV-UHFFFAOYSA-N
Compound name
15-(3-methyl-5-pentylfuran-2-yl)pentadecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

392.32904 Da
Monoisotopic Mass

9.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.33632 208.9
[M+Na]+ 415.31826 210.7
[M-H]- 391.32176 209.3
[M+NH4]+ 410.36286 220.4
[M+K]+ 431.29220 206.3
[M+H-H2O]+ 375.32630 201.1
[M+HCOO]- 437.32724 226.1
[M+CH3COO]- 451.34289 224.8
[M+Na-2H]- 413.30371 204.1
[M]+ 392.32849 217.7
[M]- 392.32959 217.7
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