CID 131840068

Ent-8-epi-5-j2-isop

Structural Information

Molecular Formula
C20H30O4
SMILES
CCCCC/C=C\C=C\1/[C@H](CCC1=O)/C=C/[C@@H](CCCC(=O)O)O
InChI
InChI=1S/C20H30O4/c1-2-3-4-5-6-7-10-18-16(13-15-19(18)22)12-14-17(21)9-8-11-20(23)24/h6-7,10,12,14,16-17,21H,2-5,8-9,11,13,15H2,1H3,(H,23,24)/b7-6-,14-12+,18-10+/t16-,17+/m0/s1
InChIKey
SOBQKRZRYGOIMU-LWPITJBVSA-N
Compound name
(E,5R)-5-hydroxy-7-[(1R,2E)-2-[(Z)-oct-2-enylidene]-3-oxocyclopentyl]hept-6-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

334.21442 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.22170 186.8
[M+Na]+ 357.20364 189.3
[M-H]- 333.20714 185.7
[M+NH4]+ 352.24824 200.9
[M+K]+ 373.17758 183.5
[M+H-H2O]+ 317.21168 180.7
[M+HCOO]- 379.21262 202.2
[M+CH3COO]- 393.22827 206.1
[M+Na-2H]- 355.18909 180.5
[M]+ 334.21387 186.2
[M]- 334.21497 186.2
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.