CID 13963864

57818-38-9

Structural Information

Molecular Formula
C18H30O3
SMILES
CCCC1=C(C(=C(O1)CCCCCCCCC(=O)O)C)C
InChI
InChI=1S/C18H30O3/c1-4-11-16-14(2)15(3)17(21-16)12-9-7-5-6-8-10-13-18(19)20/h4-13H2,1-3H3,(H,19,20)
InChIKey
NMZGYZMOQZXEOU-UHFFFAOYSA-N
Compound name
9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

294.21948 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.22676 176.1
[M+Na]+ 317.20870 181.8
[M-H]- 293.21220 178.3
[M+NH4]+ 312.25330 192.0
[M+K]+ 333.18264 179.2
[M+H-H2O]+ 277.21674 170.0
[M+HCOO]- 339.21768 195.7
[M+CH3COO]- 353.23333 205.3
[M+Na-2H]- 315.19415 174.4
[M]+ 294.21893 182.8
[M]- 294.22003 182.8
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

No patent data available for this compound.