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

literature stripe

Patent stripe

patents stripe