CID 101006119

(1r,2r,2'e)-2-[5'-(hydroxy)-2-penten-1-yl]-3-oxocyclopentane acetic acid methyl ester

Structural Information

Molecular Formula
C13H20O4
SMILES
COC(=O)C[C@H]1CCC(=O)[C@@H]1C/C=C\CCO
InChI
InChI=1S/C13H20O4/c1-17-13(16)9-10-6-7-12(15)11(10)5-3-2-4-8-14/h2-3,10-11,14H,4-9H2,1H3/b3-2-/t10-,11-/m1/s1
InChIKey
XCZTYYQNVNLGKI-LVUHIJSRSA-N
Compound name
methyl 2-[(1R,2R)-2-[(Z)-5-hydroxypent-2-enyl]-3-oxocyclopentyl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

240.13615 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.14343 156.9
[M+Na]+ 263.12537 162.4
[M-H]- 239.12887 158.3
[M+NH4]+ 258.16997 175.7
[M+K]+ 279.09931 159.9
[M+H-H2O]+ 223.13341 151.5
[M+HCOO]- 285.13435 176.8
[M+CH3COO]- 299.15000 189.0
[M+Na-2H]- 261.11082 155.9
[M]+ 240.13560 157.8
[M]- 240.13670 157.8
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.