CID 171118573

(1r,2r,2'e)-2-(5'-methoxy-5'-oxo-2-penten-1-yl)-3-oxo-cyclopentane acetic acid ethyl ester

Structural Information

Molecular Formula
C15H22O5
SMILES
CCOC(=O)C[C@H]1CCC(=O)[C@@H]1C/C=C/CC(=O)OC
InChI
InChI=1S/C15H22O5/c1-3-20-15(18)10-11-8-9-13(16)12(11)6-4-5-7-14(17)19-2/h4-5,11-12H,3,6-10H2,1-2H3/b5-4+/t11-,12-/m1/s1
InChIKey
BHIAQEIFSZCSSD-GKUNOOHESA-N
Compound name
methyl (E)-5-[(1R,2R)-2-(2-ethoxy-2-oxoethyl)-5-oxocyclopentyl]pent-3-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

282.14673 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.15401 166.7
[M+Na]+ 305.13595 171.8
[M-H]- 281.13945 169.3
[M+NH4]+ 300.18055 184.3
[M+K]+ 321.10989 170.2
[M+H-H2O]+ 265.14399 160.9
[M+HCOO]- 327.14493 186.9
[M+CH3COO]- 341.16058 199.0
[M+Na-2H]- 303.12140 164.2
[M]+ 282.14618 170.3
[M]- 282.14728 170.3
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

No patent data available for this compound.