CID 129908986

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

Structural Information

Molecular Formula
C17H18O5
SMILES
CC1=C(C(=O)C(C1=O)(C)C)O[C@H](CC(=O)O)C2=CC=CC=C2
InChI
InChI=1S/C17H18O5/c1-10-14(16(21)17(2,3)15(10)20)22-12(9-13(18)19)11-7-5-4-6-8-11/h4-8,12H,9H2,1-3H3,(H,18,19)/t12-/m1/s1
InChIKey
UVVQZGWKNUZWGL-GFCCVEGCSA-N
Compound name
(3R)-3-phenyl-3-(2,4,4-trimethyl-3,5-dioxocyclopenten-1-yl)oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

302.11542 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.12270 165.7
[M+Na]+ 325.10464 173.9
[M-H]- 301.10814 171.9
[M+NH4]+ 320.14924 184.0
[M+K]+ 341.07858 171.4
[M+H-H2O]+ 285.11268 160.4
[M+HCOO]- 347.11362 186.5
[M+CH3COO]- 361.12927 202.7
[M+Na-2H]- 323.09009 165.1
[M]+ 302.11487 169.2
[M]- 302.11597 169.2
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.