CID 52921897

5,6,18-trihepe

Structural Information

Molecular Formula
C20H30O5
SMILES
CCC(/C=C\C=C/C/C=C/C=C/C=C/C(C(CCCC(=O)O)O)O)O
InChI
InChI=1S/C20H30O5/c1-2-17(21)13-10-8-6-4-3-5-7-9-11-14-18(22)19(23)15-12-16-20(24)25/h3,5-11,13-14,17-19,21-23H,2,4,12,15-16H2,1H3,(H,24,25)/b5-3+,8-6-,9-7+,13-10-,14-11+
InChIKey
JQFGUBLRJFEKMI-JBEGQGOPSA-N
Compound name
(7E,9E,11E,14Z,16Z)-5,6,18-trihydroxyicosa-7,9,11,14,16-pentaenoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

350.20932 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.21660 191.5
[M+Na]+ 373.19854 192.2
[M-H]- 349.20204 184.0
[M+NH4]+ 368.24314 185.3
[M+K]+ 389.17248 185.8
[M+H-H2O]+ 333.20658 185.4
[M+HCOO]- 395.20752 190.9
[M+CH3COO]- 409.22317 204.4
[M+Na-2H]- 371.18399 184.4
[M]+ 350.20877 190.3
[M]- 350.20987 190.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.