CID 16074358

Schembl5763868

Structural Information

Molecular Formula
C20H22O4
SMILES
C1CCC(C1)C2(CC(=O)CC(=O)O2)CCC#CC3=CC(=CC=C3)O
InChI
InChI=1S/C20H22O4/c21-17-10-5-7-15(12-17)6-3-4-11-20(16-8-1-2-9-16)14-18(22)13-19(23)24-20/h5,7,10,12,16,21H,1-2,4,8-9,11,13-14H2
InChIKey
GFJMIHXTGRAGSG-UHFFFAOYSA-N
Compound name
6-cyclopentyl-6-[4-(3-hydroxyphenyl)but-3-ynyl]oxane-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

326.1518 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.15908 178.8
[M+Na]+ 349.14102 187.3
[M-H]- 325.14452 184.4
[M+NH4]+ 344.18562 192.5
[M+K]+ 365.11496 179.2
[M+H-H2O]+ 309.14906 166.0
[M+HCOO]- 371.15000 190.0
[M+CH3COO]- 385.16565 207.9
[M+Na-2H]- 347.12647 177.6
[M]+ 326.15125 169.9
[M]- 326.15235 169.9
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

patents stripe