CID 16074360

Schembl5763892

Structural Information

Molecular Formula
C22H26O4
SMILES
CCOC1=CC(=O)OC(C1)(CCC#CC2=CC(=CC=C2)O)C3CCCC3
InChI
InChI=1S/C22H26O4/c1-2-25-20-15-21(24)26-22(16-20,18-10-3-4-11-18)13-6-5-8-17-9-7-12-19(23)14-17/h7,9,12,14-15,18,23H,2-4,6,10-11,13,16H2,1H3
InChIKey
RJFRAKRJSPSBGO-UHFFFAOYSA-N
Compound name
2-cyclopentyl-4-ethoxy-2-[4-(3-hydroxyphenyl)but-3-ynyl]-3H-pyran-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

354.1831 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.19038 186.1
[M+Na]+ 377.17232 194.4
[M-H]- 353.17582 191.5
[M+NH4]+ 372.21692 198.8
[M+K]+ 393.14626 186.4
[M+H-H2O]+ 337.18036 172.7
[M+HCOO]- 399.18130 197.8
[M+CH3COO]- 413.19695 213.4
[M+Na-2H]- 375.15777 184.7
[M]+ 354.18255 179.6
[M]- 354.18365 179.6
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