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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.