CID 5497181

Adrenic acid

Structural Information

Molecular Formula
C22H36O2
SMILES
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)O
InChI
InChI=1S/C22H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-21H2,1H3,(H,23,24)/b7-6-,10-9-,13-12-,16-15-
InChIKey
TWSWSIQAPQLDBP-DOFZRALJSA-N
Compound name
(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

80
References

7819
Patents

332.27155 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.278826 191.0
[M+Na]+ 355.260768 192.7
[M-H]- 331.264274 187.2
[M+NH4]+ 350.305373 204.3
[M+K]+ 371.234708 185.7
[M+H-H2O]+ 315.268810 184.2
[M+HCOO]- 377.269751 208.6
[M+CH3COO]- 391.285401 210.5
[M+Na-2H]- 353.246216 188.0
[M]+ 332.27100142 194.9
[M]- 332.27209858 194.9
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