CID 42607297

Dihomo-pgi2

Structural Information

Molecular Formula
C22H36O5
SMILES
CCCCC[C@@H](/C=C/[C@H]1[C@@H](C[C@H]2[C@@H]1C/C(=C/CCCCCC(=O)O)/O2)O)O
InChI
InChI=1S/C22H36O5/c1-2-3-6-9-16(23)12-13-18-19-14-17(27-21(19)15-20(18)24)10-7-4-5-8-11-22(25)26/h10,12-13,16,18-21,23-24H,2-9,11,14-15H2,1H3,(H,25,26)/b13-12+,17-10-/t16-,18+,19+,20+,21-/m0/s1
InChIKey
ITVMMMCBRSJVKT-HSGSPTTCSA-N
Compound name
(7Z)-7-[(3aR,4R,5R,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]heptanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

7
Patents

380.2563 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.263576 201.1
[M+Na]+ 403.245518 202.3
[M-H]- 379.249024 199.9
[M+NH4]+ 398.290123 214.1
[M+K]+ 419.219458 197.7
[M+H-H2O]+ 363.253560 196.2
[M+HCOO]- 425.254501 212.1
[M+CH3COO]- 439.270151 213.7
[M+Na-2H]- 401.230966 193.6
[M]+ 380.25575142 201.3
[M]- 380.25684858 201.3
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.