CID 5312686

Isanic acid

Structural Information

Molecular Formula
C18H26O2
SMILES
C=CCCCCC#CC#CCCCCCCCC(=O)O
InChI
InChI=1S/C18H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2H,1,3-6,11-17H2,(H,19,20)
InChIKey
OASRDXXKKGHDJZ-UHFFFAOYSA-N
Compound name
octadec-17-en-9,11-diynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

219
Patents

274.19327 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.20055 169.0
[M+Na]+ 297.18249 176.3
[M-H]- 273.18599 168.3
[M+NH4]+ 292.22709 179.6
[M+K]+ 313.15643 171.2
[M+H-H2O]+ 257.19053 155.2
[M+HCOO]- 319.19147 176.1
[M+CH3COO]- 333.20712 219.2
[M+Na-2H]- 295.16794 167.4
[M]+ 274.19272 163.1
[M]- 274.19382 163.1
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