CID 5283069

37785-98-1

Structural Information

Molecular Formula
C20H36O4
SMILES
CCCCC[C@@H](/C=C/[C@H]1CC[C@@H]([C@@H]1CCCCCCC(=O)O)O)O
InChI
InChI=1S/C20H36O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12,14,16-19,21-22H,2-11,13,15H2,1H3,(H,23,24)/b14-12+/t16-,17-,18+,19-/m0/s1
InChIKey
HYBPXYQCXNOTFK-DUSCRHDRSA-N
Compound name
7-[(1R,2S,5R)-2-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

40
Patents

340.26135 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.26863 191.1
[M+Na]+ 363.25057 192.0
[M-H]- 339.25407 188.3
[M+NH4]+ 358.29517 204.2
[M+K]+ 379.22451 187.2
[M+H-H2O]+ 323.25861 184.8
[M+HCOO]- 385.25955 204.3
[M+CH3COO]- 399.27520 207.4
[M+Na-2H]- 361.23602 184.2
[M]+ 340.26080 190.8
[M]- 340.26190 190.8
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

patents stripe