CID 5282976

Methyl 4-[2-(2-formyl-vinyl)-3-hydroxy-5-oxo-cyclopentyl]-butanoate

Structural Information

Molecular Formula
C13H18O5
SMILES
COC(=O)CCCC1C(C(CC1=O)O)/C=C/C=O
InChI
InChI=1S/C13H18O5/c1-18-13(17)6-2-4-9-10(5-3-7-14)12(16)8-11(9)15/h3,5,7,9-10,12,16H,2,4,6,8H2,1H3/b5-3+
InChIKey
GMLSPPGVFGIUKF-HWKANZROSA-N
Compound name
methyl 4-[3-hydroxy-5-oxo-2-[(E)-3-oxoprop-1-enyl]cyclopentyl]butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

254.11542 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.12270 156.7
[M+Na]+ 277.10464 163.3
[M-H]- 253.10814 158.5
[M+NH4]+ 272.14924 175.1
[M+K]+ 293.07858 160.8
[M+H-H2O]+ 237.11268 151.6
[M+HCOO]- 299.11362 177.1
[M+CH3COO]- 313.12927 191.5
[M+Na-2H]- 275.09009 155.4
[M]+ 254.11487 158.8
[M]- 254.11597 158.8
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.