CID 49769412

Schembl3776775

Structural Information

Molecular Formula
C26H22O5
SMILES
CCCC1=CC(=O)OC2=C3C(=O)C=C(OC3=C4C=CC(OC4=C12)(C)C)C5=CC=CC=C5
InChI
InChI=1S/C26H22O5/c1-4-8-16-13-20(28)30-25-21(16)24-17(11-12-26(2,3)31-24)23-22(25)18(27)14-19(29-23)15-9-6-5-7-10-15/h5-7,9-14H,4,8H2,1-3H3
InChIKey
OOPLDRCTYQOUIU-UHFFFAOYSA-N
Compound name
10,10-dimethyl-16-phenyl-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

414.14673 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.15401 202.2
[M+Na]+ 437.13595 215.1
[M-H]- 413.13945 214.8
[M+NH4]+ 432.18055 213.8
[M+K]+ 453.10989 213.2
[M+H-H2O]+ 397.14399 190.8
[M+HCOO]- 459.14493 219.0
[M+CH3COO]- 473.16058 213.7
[M+Na-2H]- 435.12140 209.4
[M]+ 414.14618 211.3
[M]- 414.14728 211.3
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