CID 16076102

Chembl213199

Structural Information

Molecular Formula
C19H24O4
SMILES
COC1=CC=C(C=C1)CCC2(CC(=O)CC(=O)O2)C3CCCC3
InChI
InChI=1S/C19H24O4/c1-22-17-8-6-14(7-9-17)10-11-19(15-4-2-3-5-15)13-16(20)12-18(21)23-19/h6-9,15H,2-5,10-13H2,1H3
InChIKey
AWMUXLWCBSRWHP-UHFFFAOYSA-N
Compound name
6-cyclopentyl-6-[2-(4-methoxyphenyl)ethyl]oxane-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

16
Patents

316.16745 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.17473 174.4
[M+Na]+ 339.15667 179.2
[M-H]- 315.16017 183.9
[M+NH4]+ 334.20127 190.7
[M+K]+ 355.13061 176.9
[M+H-H2O]+ 299.16471 167.1
[M+HCOO]- 361.16565 192.4
[M+CH3COO]- 375.18130 204.3
[M+Na-2H]- 337.14212 174.7
[M]+ 316.16690 172.7
[M]- 316.16800 172.7
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.