CID 52195782

23015-45-4

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-KBUPBQIOSA-N
Compound name
3-[(1R,2R,3R,5R)-3,5-dihydroxy-2-(3-oxooctyl)cyclopentyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
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

No literature data available for this compound.

Patent stripe

patents stripe