CID 16074352

Schembl5763374

Structural Information

Molecular Formula
C21H24O4
SMILES
COC1=CC=CC(=C1)C#CCCC2(CC(=O)CC(=O)O2)C3CCCC3
InChI
InChI=1S/C21H24O4/c1-24-19-11-6-8-16(13-19)7-4-5-12-21(17-9-2-3-10-17)15-18(22)14-20(23)25-21/h6,8,11,13,17H,2-3,5,9-10,12,14-15H2,1H3
InChIKey
YFXJAHYPDBOWDH-UHFFFAOYSA-N
Compound name
6-cyclopentyl-6-[4-(3-methoxyphenyl)but-3-ynyl]oxane-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

340.16745 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.174726 181.0
[M+Na]+ 363.156668 189.5
[M-H]- 339.160174 187.6
[M+NH4]+ 358.201273 194.8
[M+K]+ 379.130608 181.9
[M+H-H2O]+ 323.164710 167.7
[M+HCOO]- 385.165651 193.3
[M+CH3COO]- 399.181301 212.6
[M+Na-2H]- 361.142116 179.8
[M]+ 340.16690142 174.0
[M]- 340.16799858 174.0
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