CID 12921

Sterculic acid

Structural Information

Molecular Formula
C19H34O2
SMILES
CCCCCCCCC1=C(C1)CCCCCCCC(=O)O
InChI
InChI=1S/C19H34O2/c1-2-3-4-5-7-10-13-17-16-18(17)14-11-8-6-9-12-15-19(20)21/h2-16H2,1H3,(H,20,21)
InChIKey
PQRKPYLNZGDCFH-UHFFFAOYSA-N
Compound name
8-(2-octylcyclopropen-1-yl)octanoic acid
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

36
References

1505
Patents

294.2559 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.26318 174.5
[M+Na]+ 317.24512 179.9
[M-H]- 293.24862 176.3
[M+NH4]+ 312.28972 185.2
[M+K]+ 333.21906 174.7
[M+H-H2O]+ 277.25316 167.3
[M+HCOO]- 339.25410 194.3
[M+CH3COO]- 353.26975 208.7
[M+Na-2H]- 315.23057 174.4
[M]+ 294.25535 183.2
[M]- 294.25645 183.2
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.