CID 168168

24379-94-0

Structural Information

Molecular Formula
C16H28O5
SMILES
CCCCCC(=O)CC[C@H]1[C@@H](C[C@@H]([C@@H]1CCC(=O)O)O)O
InChI
InChI=1S/C16H28O5/c1-2-3-4-5-11(17)6-7-12-13(8-9-16(20)21)15(19)10-14(12)18/h12-15,18-19H,2-10H2,1H3,(H,20,21)/t12-,13-,14-,15+/m1/s1
InChIKey
UIZLUZTVNFGFMX-TUVASFSCSA-N
Compound name
3-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxooctyl)cyclopentyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

300.19366 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.20094 174.5
[M+Na]+ 323.18288 177.8
[M-H]- 299.18638 172.8
[M+NH4]+ 318.22748 189.4
[M+K]+ 339.15682 174.7
[M+H-H2O]+ 283.19092 169.1
[M+HCOO]- 345.19186 189.2
[M+CH3COO]- 359.20751 199.6
[M+Na-2H]- 321.16833 169.3
[M]+ 300.19311 174.7
[M]- 300.19421 174.7
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