CID 10730773

Oropheic acid

Structural Information

Molecular Formula
C18H22O2
SMILES
C=CCCC#CC#CC#CCCCCCCCC(=O)O
InChI
InChI=1S/C18H22O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2H,1,3-4,11-17H2,(H,19,20)
InChIKey
YESBZXSFUYCBEH-UHFFFAOYSA-N
Compound name
octadec-17-en-9,11,13-triynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

5
Patents

270.162 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.169276 172.5
[M+Na]+ 293.151218 179.5
[M-H]- 269.154724 174.5
[M+NH4]+ 288.195823 179.2
[M+K]+ 309.125158 175.2
[M+H-H2O]+ 253.159260 160.9
[M+HCOO]- 315.160201 174.7
[M+CH3COO]- 329.175851 233.6
[M+Na-2H]- 291.136666 169.6
[M]+ 270.16145142 165.8
[M]- 270.16254858 165.8
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