CID 15958431

Eicosainoic acid

Structural Information

Molecular Formula
C20H36O2
SMILES
CCCCCCCCCCCCCCCCCC#CC(=O)O
InChI
InChI=1S/C20H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-17H2,1H3,(H,21,22)
InChIKey
QFCRVSLTJJEZLJ-UHFFFAOYSA-N
Compound name
icos-2-ynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

10
Patents

308.27155 Da
Monoisotopic Mass

9.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.27883 176.6
[M+Na]+ 331.26077 181.0
[M-H]- 307.26427 173.2
[M+NH4]+ 326.30537 189.6
[M+K]+ 347.23471 176.1
[M+H-H2O]+ 291.26881 164.4
[M+HCOO]- 353.26975 189.4
[M+CH3COO]- 367.28540 212.8
[M+Na-2H]- 329.24622 175.1
[M]+ 308.27100 176.5
[M]- 308.27210 176.5
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