CID 6474912

(7e,9e)-6-hydroxyoctadeca-7,9-dien-11,13,15,17-tetraynoic acid

Structural Information

Molecular Formula
C18H16O3
SMILES
C#CC#CC#CC#C/C=C/C=C/C(CCCCC(=O)O)O
InChI
InChI=1S/C18H16O3/c1-2-3-4-5-6-7-8-9-10-11-14-17(19)15-12-13-16-18(20)21/h1,9-11,14,17,19H,12-13,15-16H2,(H,20,21)/b10-9+,14-11+
InChIKey
GOOGOKNSXZDSND-QDCWQMMGSA-N
Compound name
(7E,9E)-6-hydroxyoctadeca-7,9-dien-11,13,15,17-tetraynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

9
Patents

280.10995 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.11723 169.5
[M+Na]+ 303.09917 174.4
[M-H]- 279.10267 172.6
[M+NH4]+ 298.14377 172.9
[M+K]+ 319.07311 171.5
[M+H-H2O]+ 263.10721 162.1
[M+HCOO]- 325.10815 169.0
[M+CH3COO]- 339.12380 244.5
[M+Na-2H]- 301.08462 165.7
[M]+ 280.10940 164.3
[M]- 280.11050 164.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.