CID 5312840

Isanolic acid

Structural Information

Molecular Formula
C18H26O3
SMILES
C=CCCCCC#CC#CC(CCCCCCC(=O)O)O
InChI
InChI=1S/C18H26O3/c1-2-3-4-5-6-7-8-11-14-17(19)15-12-9-10-13-16-18(20)21/h2,17,19H,1,3-6,9-10,12-13,15-16H2,(H,20,21)
InChIKey
KWLVIGJGNBJKPA-UHFFFAOYSA-N
Compound name
8-hydroxyoctadec-17-en-9,11-diynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

126
Patents

290.1882 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.19548 173.7
[M+Na]+ 313.17742 180.4
[M-H]- 289.18092 172.1
[M+NH4]+ 308.22202 183.2
[M+K]+ 329.15136 175.6
[M+H-H2O]+ 273.18546 160.0
[M+HCOO]- 335.18640 179.3
[M+CH3COO]- 349.20205 219.2
[M+Na-2H]- 311.16287 170.7
[M]+ 290.18765 166.9
[M]- 290.18875 166.9
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