CID 16076111

Chembl214171

Structural Information

Molecular Formula
C21H27FO4
SMILES
CC(C)OC1=C(C=C(C=C1)CCC2(CC(=O)CC(=O)O2)C3CCCC3)F
InChI
InChI=1S/C21H27FO4/c1-14(2)25-19-8-7-15(11-18(19)22)9-10-21(16-5-3-4-6-16)13-17(23)12-20(24)26-21/h7-8,11,14,16H,3-6,9-10,12-13H2,1-2H3
InChIKey
LFEVORHDBSIHAI-UHFFFAOYSA-N
Compound name
6-cyclopentyl-6-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]oxane-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

15
Patents

362.18933 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.19661 186.3
[M+Na]+ 385.17855 190.8
[M-H]- 361.18205 194.4
[M+NH4]+ 380.22315 200.9
[M+K]+ 401.15249 188.3
[M+H-H2O]+ 345.18659 178.2
[M+HCOO]- 407.18753 201.5
[M+CH3COO]- 421.20318 215.0
[M+Na-2H]- 383.16400 183.2
[M]+ 362.18878 184.0
[M]- 362.18988 184.0
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