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
7
Annotation Hits

36
References

1508
Patents

294.2559 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.263176 174.5
[M+Na]+ 317.245118 179.9
[M-H]- 293.248624 176.3
[M+NH4]+ 312.289723 185.2
[M+K]+ 333.219058 174.7
[M+H-H2O]+ 277.253160 167.3
[M+HCOO]- 339.254101 194.3
[M+CH3COO]- 353.269751 208.7
[M+Na-2H]- 315.230566 174.4
[M]+ 294.25535142 183.2
[M]- 294.25644858 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

literature stripe

Patent stripe

patents stripe