CID 131839984

12-epi-12-e2c-isop

Structural Information

Molecular Formula
C20H32O5
SMILES
CCCCC/C=C\C[C@H](/C=C/[C@@H]1[C@@H](CC(=O)[C@@H]1CCCC(=O)O)O)O
InChI
InChI=1S/C20H32O5/c1-2-3-4-5-6-7-9-15(21)12-13-17-16(10-8-11-20(24)25)18(22)14-19(17)23/h6-7,12-13,15-17,19,21,23H,2-5,8-11,14H2,1H3,(H,24,25)/b7-6-,13-12+/t15-,16-,17+,19-/m1/s1
InChIKey
MPRHCFKBTLVOQX-AKZHIYLFSA-N
Compound name
4-[(1R,2S,3R)-3-hydroxy-2-[(1E,3R,5Z)-3-hydroxyundeca-1,5-dienyl]-5-oxocyclopentyl]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

352.22498 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.232256 190.0
[M+Na]+ 375.214198 192.3
[M-H]- 351.217704 187.6
[M+NH4]+ 370.258803 202.7
[M+K]+ 391.188138 187.0
[M+H-H2O]+ 335.222240 184.1
[M+HCOO]- 397.223181 203.8
[M+CH3COO]- 411.238831 208.6
[M+Na-2H]- 373.199646 182.7
[M]+ 352.22443142 190.1
[M]- 352.22552858 190.1
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.