CID 6474912

6-hydroxy-7e,9e-octadecadiene-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

8
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

literature stripe

Patent stripe

patents stripe