CID 16061100

Chebi:133411

Structural Information

Molecular Formula
C20H36O5
SMILES
CCCCCC(=O)CC[C@H]1[C@@H](C[C@@H]([C@@H]1CCCCCCC(=O)O)O)O
InChI
InChI=1S/C20H36O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h16-19,22-23H,2-14H2,1H3,(H,24,25)/t16-,17-,18+,19-/m1/s1
InChIKey
FVPKMMQYALWZHV-AKHDSKFASA-N
Compound name
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxooctyl)cyclopentyl]heptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

356.2563 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.26358 191.4
[M+Na]+ 379.24552 195.6
[M+NH4]+ 374.29012 194.5
[M+K]+ 395.21946 193.3
[M-H]- 355.24902 188.0
[M+Na-2H]- 377.23097 187.9
[M]+ 356.25575 190.3
[M]- 356.25685 190.3
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

patents stripe