CID 2826712

Hexadeca-7,10,13-trienoic acid

Structural Information

Molecular Formula
C16H26O2
SMILES
CCC=CCC=CCC=CCCCCCC(=O)O
InChI
InChI=1S/C16H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h3-4,6-7,9-10H,2,5,8,11-15H2,1H3,(H,17,18)
InChIKey
KBGYPXOSNDMZRV-UHFFFAOYSA-N
Compound name
hexadeca-7,10,13-trienoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

7
References

1068
Patents

250.19328 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.200556 165.9
[M+Na]+ 273.182498 169.8
[M-H]- 249.186004 163.2
[M+NH4]+ 268.227103 182.6
[M+K]+ 289.156438 165.0
[M+H-H2O]+ 233.190540 160.2
[M+HCOO]- 295.191481 185.3
[M+CH3COO]- 309.207131 193.9
[M+Na-2H]- 271.167946 166.0
[M]+ 250.19273142 168.3
[M]- 250.19382858 168.3
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