CID 129908987

Methyl (3r)-3-phenyl-3-(2,4,4-trimethyl-3,5-dioxo-cyclopenten-1-yl)oxy-propanoate

Structural Information

Molecular Formula
C18H20O5
SMILES
CC1=C(C(=O)C(C1=O)(C)C)O[C@H](CC(=O)OC)C2=CC=CC=C2
InChI
InChI=1S/C18H20O5/c1-11-15(17(21)18(2,3)16(11)20)23-13(10-14(19)22-4)12-8-6-5-7-9-12/h5-9,13H,10H2,1-4H3/t13-/m1/s1
InChIKey
KPONSIUAGISEJR-CYBMUJFWSA-N
Compound name
methyl (3R)-3-phenyl-3-(2,4,4-trimethyl-3,5-dioxocyclopenten-1-yl)oxypropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

316.13107 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.13835 169.6
[M+Na]+ 339.12029 177.9
[M-H]- 315.12379 177.1
[M+NH4]+ 334.16489 188.2
[M+K]+ 355.09423 176.0
[M+H-H2O]+ 299.12833 163.9
[M+HCOO]- 361.12927 191.6
[M+CH3COO]- 375.14492 207.4
[M+Na-2H]- 337.10574 169.0
[M]+ 316.13052 175.3
[M]- 316.13162 175.3
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.