CID 54355075

Heptadecadienic acid

Structural Information

Molecular Formula
C17H30O2
SMILES
CCCCCCCCCCCCC=CC=CC(=O)O
InChI
InChI=1S/C17H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h13-16H,2-12H2,1H3,(H,18,19)
InChIKey
UINYXDFNICMOQJ-UHFFFAOYSA-N
Compound name
heptadeca-2,4-dienoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

179
Patents

266.22458 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.23186 171.9
[M+Na]+ 289.21380 175.0
[M-H]- 265.21730 168.9
[M+NH4]+ 284.25840 187.9
[M+K]+ 305.18774 170.5
[M+H-H2O]+ 249.22184 165.8
[M+HCOO]- 311.22278 190.7
[M+CH3COO]- 325.23843 198.5
[M+Na-2H]- 287.19925 171.4
[M]+ 266.22403 175.5
[M]- 266.22513 175.5
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