CID 12443009

Sterculynic acid

Structural Information

Molecular Formula
C19H30O2
SMILES
C#CCCCCCCCC1=C(C1)CCCCCCC(=O)O
InChI
InChI=1S/C19H30O2/c1-2-3-4-5-6-7-10-13-17-16-18(17)14-11-8-9-12-15-19(20)21/h1H,3-16H2,(H,20,21)
InChIKey
CUWBJXSLCSBCIA-UHFFFAOYSA-N
Compound name
7-(2-non-8-ynylcyclopropen-1-yl)heptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

33
Patents

290.22458 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.23186 163.3
[M+Na]+ 313.21380 175.4
[M-H]- 289.21730 166.2
[M+NH4]+ 308.25840 174.6
[M+K]+ 329.18774 166.8
[M+H-H2O]+ 273.22184 153.4
[M+HCOO]- 335.22278 179.9
[M+CH3COO]- 349.23843 212.5
[M+Na-2H]- 311.19925 165.1
[M]+ 290.22403 167.3
[M]- 290.22513 167.3
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