CID 53656633

8-(5-hexyloxolan-2-yl)octanoic acid

Structural Information

Molecular Formula
C18H34O3
SMILES
CCCCCCC1CCC(O1)CCCCCCCC(=O)O
InChI
InChI=1S/C18H34O3/c1-2-3-4-8-11-16-14-15-17(21-16)12-9-6-5-7-10-13-18(19)20/h16-17H,2-15H2,1H3,(H,19,20)
InChIKey
AQIVDANQKWQSRX-UHFFFAOYSA-N
Compound name
8-(5-hexyloxolan-2-yl)octanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

298.2508 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.258076 180.7
[M+Na]+ 321.240018 182.6
[M-H]- 297.243524 181.3
[M+NH4]+ 316.284623 195.6
[M+K]+ 337.213958 180.3
[M+H-H2O]+ 281.248060 174.1
[M+HCOO]- 343.249001 197.4
[M+CH3COO]- 357.264651 203.7
[M+Na-2H]- 319.225466 178.4
[M]+ 298.25025142 183.7
[M]- 298.25134858 183.7
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