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

8
Patents

340.16745 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.17473 181.0
[M+Na]+ 363.15667 189.5
[M-H]- 339.16017 187.6
[M+NH4]+ 358.20127 194.8
[M+K]+ 379.13061 181.9
[M+H-H2O]+ 323.16471 167.7
[M+HCOO]- 385.16565 193.3
[M+CH3COO]- 399.18130 212.6
[M+Na-2H]- 361.14212 179.8
[M]+ 340.16690 174.0
[M]- 340.16800 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