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

15
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

literature stripe

Patent stripe

patents stripe