CID 164667809

6-[(1s,2r,3r,5s)-3,5-dihydroxy-2-[(1e,3s,5z,8z)-3-hydroxyundeca-1,5,8-trienyl]cyclopentyl]hexanoic acid

Structural Information

Molecular Formula
C22H36O5
SMILES
CC/C=C\C/C=C\C[C@@H](/C=C/[C@H]1[C@@H](C[C@@H]([C@H]1CCCCCC(=O)O)O)O)O
InChI
InChI=1S/C22H36O5/c1-2-3-4-5-6-8-11-17(23)14-15-19-18(20(24)16-21(19)25)12-9-7-10-13-22(26)27/h3-4,6,8,14-15,17-21,23-25H,2,5,7,9-13,16H2,1H3,(H,26,27)/b4-3-,8-6-,15-14+/t17-,18-,19+,20-,21+/m0/s1
InChIKey
YJUVORJTJGOGSR-XCEUZBJYSA-N
Compound name
6-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S,5Z,8Z)-3-hydroxyundeca-1,5,8-trienyl]cyclopentyl]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

380.2563 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.26358 199.4
[M+Na]+ 403.24552 200.5
[M-H]- 379.24902 195.3
[M+NH4]+ 398.29012 210.4
[M+K]+ 419.21946 194.0
[M+H-H2O]+ 363.25356 193.4
[M+HCOO]- 425.25450 211.0
[M+CH3COO]- 439.27015 211.7
[M+Na-2H]- 401.23097 190.7
[M]+ 380.25575 198.3
[M]- 380.25685 198.3
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

No patent data available for this compound.