CID 87187678

5z,9z,12z-heptadecatrienoic acid

Structural Information

Molecular Formula
C17H28O2
SMILES
CCCC/C=C\C/C=C\CC/C=C\CCCC(=O)O
InChI
InChI=1S/C17H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h5-6,8-9,12-13H,2-4,7,10-11,14-16H2,1H3,(H,18,19)/b6-5-,9-8-,13-12-
InChIKey
BBKXRISLVPKIPJ-NLDSCFMSSA-N
Compound name
(5Z,9Z,12Z)-heptadeca-5,9,12-trienoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

16
Patents

264.20892 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.21620 170.4
[M+Na]+ 287.19814 173.8
[M-H]- 263.20164 167.5
[M+NH4]+ 282.24274 186.5
[M+K]+ 303.17208 168.8
[M+H-H2O]+ 247.20618 164.4
[M+HCOO]- 309.20712 189.4
[M+CH3COO]- 323.22277 197.0
[M+Na-2H]- 285.18359 170.0
[M]+ 264.20837 173.2
[M]- 264.20947 173.2
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