CID 171118577

1r,2r,2'e)-2-(5-methoxy-5-oxo-2- penten-1-yl)-3-oxo-cyclopentaneacetic acid methyl ester

Structural Information

Molecular Formula
C14H20O5
SMILES
COC(=O)C/C=C/C[C@@H]1[C@H](CCC1=O)CC(=O)OC
InChI
InChI=1S/C14H20O5/c1-18-13(16)6-4-3-5-11-10(7-8-12(11)15)9-14(17)19-2/h3-4,10-11H,5-9H2,1-2H3/b4-3+/t10-,11-/m1/s1
InChIKey
YHQFWDDDAPTOAH-YIZUVKHSSA-N
Compound name
methyl (E)-5-[(1R,2R)-2-(2-methoxy-2-oxoethyl)-5-oxocyclopentyl]pent-3-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

268.13107 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.13835 162.0
[M+Na]+ 291.12029 167.6
[M-H]- 267.12379 164.9
[M+NH4]+ 286.16489 180.3
[M+K]+ 307.09423 166.2
[M+H-H2O]+ 251.12833 156.4
[M+HCOO]- 313.12927 182.6
[M+CH3COO]- 327.14492 196.0
[M+Na-2H]- 289.10574 160.1
[M]+ 268.13052 165.3
[M]- 268.13162 165.3
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.