CID 71684706

20675-85-8

Structural Information

Molecular Formula
C16H26O5
SMILES
CCCCCC(=O)CC[C@H]1[C@@H](CC(=O)[C@@H]1CCC(=O)O)O
InChI
InChI=1S/C16H26O5/c1-2-3-4-5-11(17)6-7-12-13(8-9-16(20)21)15(19)10-14(12)18/h12-14,18H,2-10H2,1H3,(H,20,21)/t12-,13-,14-/m1/s1
InChIKey
FGACPXKRXBKDQL-MGPQQGTHSA-N
Compound name
3-[(1R,2R,3R)-3-hydroxy-5-oxo-2-(3-oxooctyl)cyclopentyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

298.178 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.185276 172.4
[M+Na]+ 321.167218 176.5
[M-H]- 297.170724 172.2
[M+NH4]+ 316.211823 188.0
[M+K]+ 337.141158 173.5
[M+H-H2O]+ 281.175260 166.9
[M+HCOO]- 343.176201 188.9
[M+CH3COO]- 357.191851 201.1
[M+Na-2H]- 319.152666 167.7
[M]+ 298.17745142 173.9
[M]- 298.17854858 173.9
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