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]+ 353.23226 190.0
[M+Na]+ 375.21420 192.3
[M-H]- 351.21770 187.6
[M+NH4]+ 370.25880 202.7
[M+K]+ 391.18814 187.0
[M+H-H2O]+ 335.22224 184.1
[M+HCOO]- 397.22318 203.8
[M+CH3COO]- 411.23883 208.6
[M+Na-2H]- 373.19965 182.7
[M]+ 352.22443 190.1
[M]- 352.22553 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.