CID 1449

17-octadecynoic acid

Structural Information

Molecular Formula
C18H32O2
SMILES
C#CCCCCCCCCCCCCCCCC(=O)O
InChI
InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h1H,3-17H2,(H,19,20)
InChIKey
DZIILFGADWDKMF-UHFFFAOYSA-N
Compound name
octadec-17-ynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

159
References

357
Patents

280.24023 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.24751 169.3
[M+Na]+ 303.22945 177.1
[M+NH4]+ 298.27405 171.4
[M+K]+ 319.20339 166.9
[M-H]- 279.23295 159.8
[M+Na-2H]- 301.21490 167.2
[M]+ 280.23968 166.6
[M]- 280.24078 166.6
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