CID 16074355

Schembl5759712

Structural Information

Molecular Formula
C21H22O5
SMILES
C1CCC(C1)C2(CC(=O)CC(=O)O2)CCC#CC3=CC4=C(C=C3)OCO4
InChI
InChI=1S/C21H22O5/c22-17-12-20(23)26-21(13-17,16-6-1-2-7-16)10-4-3-5-15-8-9-18-19(11-15)25-14-24-18/h8-9,11,16H,1-2,4,6-7,10,12-14H2
InChIKey
PBRJPMXXTKXABZ-UHFFFAOYSA-N
Compound name
6-[4-(1,3-benzodioxol-5-yl)but-3-ynyl]-6-cyclopentyloxane-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

354.14673 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.15401 179.1
[M+Na]+ 377.13595 188.6
[M-H]- 353.13945 187.1
[M+NH4]+ 372.18055 192.3
[M+K]+ 393.10989 181.7
[M+H-H2O]+ 337.14399 167.4
[M+HCOO]- 399.14493 189.0
[M+CH3COO]- 413.16058 188.2
[M+Na-2H]- 375.12140 178.5
[M]+ 354.14618 173.1
[M]- 354.14728 173.1
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.