CID 468357

Chembl267951

Structural Information

Molecular Formula
C22H22O5
SMILES
CCCC1=CC(=O)OC2=C3C(=C4C=CC(OC4=C12)(C)C)OC(=C(C3=O)C)C
InChI
InChI=1S/C22H22O5/c1-6-7-13-10-15(23)26-21-16(13)20-14(8-9-22(4,5)27-20)19-17(21)18(24)11(2)12(3)25-19/h8-10H,6-7H2,1-5H3
InChIKey
CAVVVZRWYKLVGP-UHFFFAOYSA-N
Compound name
10,10,16,17-tetramethyl-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

12
Patents

366.14673 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.15401 186.5
[M+Na]+ 389.13595 200.9
[M-H]- 365.13945 196.8
[M+NH4]+ 384.18055 201.4
[M+K]+ 405.10989 199.9
[M+H-H2O]+ 349.14399 177.9
[M+HCOO]- 411.14493 203.7
[M+CH3COO]- 425.16058 199.6
[M+Na-2H]- 387.12140 194.0
[M]+ 366.14618 197.9
[M]- 366.14728 197.9
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