CID 49769411

Schembl3771571

Structural Information

Molecular Formula
C25H28O5
SMILES
CCCCCC1=CC(=O)C2=C3C(=C4C(=C2O1)C=CC(O4)(C)C)C(=CC(=O)O3)CCC
InChI
InChI=1S/C25H28O5/c1-5-7-8-10-16-14-18(26)21-22(28-16)17-11-12-25(3,4)30-23(17)20-15(9-6-2)13-19(27)29-24(20)21/h11-14H,5-10H2,1-4H3
InChIKey
WCOQUFUQJLXQGD-UHFFFAOYSA-N
Compound name
10,10-dimethyl-16-pentyl-6-propyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1,5,7,11,13,16-hexaene-4,18-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

408.19366 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.20094 201.1
[M+Na]+ 431.18288 213.2
[M-H]- 407.18638 210.3
[M+NH4]+ 426.22748 213.8
[M+K]+ 447.15682 211.5
[M+H-H2O]+ 391.19092 191.5
[M+HCOO]- 453.19186 217.2
[M+CH3COO]- 467.20751 230.3
[M+Na-2H]- 429.16833 207.4
[M]+ 408.19311 212.9
[M]- 408.19421 212.9
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

No patent data available for this compound.