CID 11779681

Chembl386254

Structural Information

Molecular Formula
C18H22O4
SMILES
C1CCC(C1)C2(CC(=O)CC(=O)O2)CCC3=CC=C(C=C3)O
InChI
InChI=1S/C18H22O4/c19-15-7-5-13(6-8-15)9-10-18(14-3-1-2-4-14)12-16(20)11-17(21)22-18/h5-8,14,19H,1-4,9-12H2
InChIKey
CFIQCJBHVRVOKY-UHFFFAOYSA-N
Compound name
6-cyclopentyl-6-[2-(4-hydroxyphenyl)ethyl]oxane-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

302.1518 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.15908 170.5
[M+Na]+ 325.14102 175.3
[M-H]- 301.14452 178.8
[M+NH4]+ 320.18562 186.7
[M+K]+ 341.11496 172.4
[M+H-H2O]+ 285.14906 163.7
[M+HCOO]- 347.15000 187.3
[M+CH3COO]- 361.16565 198.9
[M+Na-2H]- 323.12647 171.0
[M]+ 302.15125 166.7
[M]- 302.15235 166.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe