CID 175542

Docosahexenoic acid

Structural Information

Molecular Formula
C22H32O2
SMILES
CCCCCCCCCC=CC=CC=CC=CC=CC=CC(=O)O
InChI
InChI=1S/C22H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h10-21H,2-9H2,1H3,(H,23,24)
InChIKey
DVSZKTAMJJTWFG-UHFFFAOYSA-N
Compound name
docosa-2,4,6,8,10,12-hexaenoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

195
References

67704
Patents

328.24023 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.247506 187.8
[M+Na]+ 351.229448 190.3
[M-H]- 327.232954 184.2
[M+NH4]+ 346.274053 201.3
[M+K]+ 367.203388 182.2
[M+H-H2O]+ 311.237490 181.3
[M+HCOO]- 373.238431 205.9
[M+CH3COO]- 387.254081 207.5
[M+Na-2H]- 349.214896 185.0
[M]+ 328.23968142 190.2
[M]- 328.24077858 190.2
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