CID 44630341

10,12-heptadecadiynoic acid

Structural Information

Molecular Formula
C17H26O2
SMILES
CCCCC#CC#CCCCCCCCCC(=O)O
InChI
InChI=1S/C17H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h2-4,9-16H2,1H3,(H,18,19)
InChIKey
CLTRJQSBWDSZHN-UHFFFAOYSA-N
Compound name
heptadeca-10,12-diynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

262.19327 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.20055 178.0
[M+Na]+ 285.18249 184.5
[M+NH4]+ 280.22709 177.1
[M+K]+ 301.15643 173.8
[M-H]- 261.18599 165.0
[M+Na-2H]- 283.16794 173.8
[M]+ 262.19272 173.8
[M]- 262.19382 173.8
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