CID 87204854

Schembl1140940

Structural Information

Molecular Formula
C22H34O4
SMILES
CCCCCCCCC(C(CC=CC=CC=CC=CC=CC(=O)O)O)O
InChI
InChI=1S/C22H34O4/c1-2-3-4-5-11-14-17-20(23)21(24)18-15-12-9-7-6-8-10-13-16-19-22(25)26/h6-10,12-13,15-16,19-21,23-24H,2-5,11,14,17-18H2,1H3,(H,25,26)
InChIKey
VQLZUPRMDSZAFO-UHFFFAOYSA-N
Compound name
13,14-dihydroxydocosa-2,4,6,8,10-pentaenoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

31
Patents

362.2457 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.25298 197.0
[M+Na]+ 385.23492 197.7
[M-H]- 361.23842 190.5
[M+NH4]+ 380.27952 191.4
[M+K]+ 401.20886 190.5
[M+H-H2O]+ 345.24296 190.5
[M+HCOO]- 407.24390 200.3
[M+CH3COO]- 421.25955 209.6
[M+Na-2H]- 383.22037 190.6
[M]+ 362.24515 197.8
[M]- 362.24625 197.8
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