CID 496142

Nsc680443

Structural Information

Molecular Formula
C20H22O5
SMILES
CC1C(OC2=CC(=C3C4=C(CCC4)C(=O)OC3=C2C1=O)OC(C)C)C
InChI
InChI=1S/C20H22O5/c1-9(2)23-14-8-15-17(18(21)10(3)11(4)24-15)19-16(14)12-6-5-7-13(12)20(22)25-19/h8-11H,5-7H2,1-4H3
InChIKey
ULCLFKKFZSNGDD-UHFFFAOYSA-N
Compound name
4,5-dimethyl-9-propan-2-yloxy-6,17-dioxatetracyclo[8.7.0.02,7.011,15]heptadeca-1,7,9,11(15)-tetraene-3,16-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

342.14673 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.15401 178.3
[M+Na]+ 365.13595 187.9
[M-H]- 341.13945 186.3
[M+NH4]+ 360.18055 194.6
[M+K]+ 381.10989 186.4
[M+H-H2O]+ 325.14399 172.4
[M+HCOO]- 387.14493 192.8
[M+CH3COO]- 401.16058 217.4
[M+Na-2H]- 363.12140 179.7
[M]+ 342.14618 183.7
[M]- 342.14728 183.7
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.