CID 171118584

(5e,7e)-8-[(3ar,4r,5r,7as)-4-[(1z,3e)-5-hydroxy-5-oxopenta-1,3-dienyl]-2,3,3a,4,5,7a-hexahydro-1h-inden-5-yl]octa-5,7-dienoic acid

Structural Information

Molecular Formula
C22H28O4
SMILES
C1C[C@H]2C=C[C@H]([C@H]([C@@H]2C1)/C=C\C=C\C(=O)O)/C=C/C=C/CCCC(=O)O
InChI
InChI=1S/C22H28O4/c23-21(24)13-5-3-1-2-4-9-17-15-16-18-10-8-12-20(18)19(17)11-6-7-14-22(25)26/h1-2,4,6-7,9,11,14-20H,3,5,8,10,12-13H2,(H,23,24)(H,25,26)/b2-1+,9-4+,11-6-,14-7+/t17-,18+,19-,20-/m1/s1
InChIKey
DWKDLOUEMDDTEN-MVQDZDRVSA-N
Compound name
(5E,7E)-8-[(3aR,4S,5R,7aS)-4-[(1Z,3E)-4-carboxybuta-1,3-dienyl]-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]octa-5,7-dienoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

356.19876 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.206036 191.1
[M+Na]+ 379.187978 193.2
[M-H]- 355.191484 190.4
[M+NH4]+ 374.232583 204.9
[M+K]+ 395.161918 186.0
[M+H-H2O]+ 339.196020 185.0
[M+HCOO]- 401.196961 204.3
[M+CH3COO]- 415.212611 208.8
[M+Na-2H]- 377.173426 185.8
[M]+ 356.19821142 187.7
[M]- 356.19930858 187.7
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.