CID 131840768

20-epi-20-a4-neurop

Structural Information

Molecular Formula
C22H30O4
SMILES
CC[C@H](/C=C/[C@@H]1C=CC(=O)[C@@H]1C/C=C\C/C=C\C/C=C\CCC(=O)O)O
InChI
InChI=1S/C22H30O4/c1-2-19(23)16-14-18-15-17-21(24)20(18)12-10-8-6-4-3-5-7-9-11-13-22(25)26/h3-4,7-10,14-20,23H,2,5-6,11-13H2,1H3,(H,25,26)/b4-3-,9-7-,10-8-,16-14+/t18-,19-,20-/m1/s1
InChIKey
DLGHMOIPLKOVLU-TVCKGYJTSA-N
Compound name
(4Z,7Z,10Z)-12-[(1R,2R)-2-[(E,3R)-3-hydroxypent-1-enyl]-5-oxocyclopent-3-en-1-yl]dodeca-4,7,10-trienoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

358.21442 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.221696 193.0
[M+Na]+ 381.203638 195.9
[M-H]- 357.207144 192.0
[M+NH4]+ 376.248243 206.1
[M+K]+ 397.177578 188.9
[M+H-H2O]+ 341.211680 186.5
[M+HCOO]- 403.212621 209.4
[M+CH3COO]- 417.228271 210.2
[M+Na-2H]- 379.189086 186.6
[M]+ 358.21387142 193.8
[M]- 358.21496858 193.8
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.