CID 3001669

Chembl272411

Structural Information

Molecular Formula
C21H22O5
SMILES
CCCC1=CC(=O)OC2=C1C3=C(C=CC(O3)(C)C)C4=C2C(=O)C(CO4)C
InChI
InChI=1S/C21H22O5/c1-5-6-12-9-14(22)25-20-15(12)19-13(7-8-21(3,4)26-19)18-16(20)17(23)11(2)10-24-18/h7-9,11H,5-6,10H2,1-4H3
InChIKey
SGNDCZSMFXEQAV-UHFFFAOYSA-N
Compound name
10,10,17-trimethyl-6-propyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13),11-pentaene-4,18-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

354.14673 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.15401 182.5
[M+Na]+ 377.13595 193.5
[M-H]- 353.13945 191.3
[M+NH4]+ 372.18055 197.2
[M+K]+ 393.10989 192.8
[M+H-H2O]+ 337.14399 174.2
[M+HCOO]- 399.14493 195.8
[M+CH3COO]- 413.16058 194.2
[M+Na-2H]- 375.12140 188.6
[M]+ 354.14618 188.9
[M]- 354.14728 188.9
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