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]+ 357.20604 191.1
[M+Na]+ 379.18798 193.2
[M-H]- 355.19148 190.4
[M+NH4]+ 374.23258 204.9
[M+K]+ 395.16192 186.0
[M+H-H2O]+ 339.19602 185.0
[M+HCOO]- 401.19696 204.3
[M+CH3COO]- 415.21261 208.8
[M+Na-2H]- 377.17343 185.8
[M]+ 356.19821 187.7
[M]- 356.19931 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.