CID 131819622

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

Structural Information

Molecular Formula
C26H46O3
SMILES
CCCCCC1=C(C(=C(O1)CCCCCCCCCCCCCCC(=O)O)C)C
InChI
InChI=1S/C26H46O3/c1-4-5-16-19-24-22(2)23(3)25(29-24)20-17-14-12-10-8-6-7-9-11-13-15-18-21-26(27)28/h4-21H2,1-3H3,(H,27,28)
InChIKey
WYVWYCPRCDUPPH-UHFFFAOYSA-N
Compound name
15-(3,4-dimethyl-5-pentylfuran-2-yl)pentadecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

406.3447 Da
Monoisotopic Mass

9.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.35198 212.8
[M+Na]+ 429.33392 215.1
[M-H]- 405.33742 213.4
[M+NH4]+ 424.37852 224.1
[M+K]+ 445.30786 210.5
[M+H-H2O]+ 389.34196 205.2
[M+HCOO]- 451.34290 229.6
[M+CH3COO]- 465.35855 228.9
[M+Na-2H]- 427.31937 206.9
[M]+ 406.34415 222.4
[M]- 406.34525 222.4
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.