CID 49769409

Schembl3777704

Structural Information

Molecular Formula
C21H20O5
SMILES
CCCC1=CC(=O)OC2=C3C(=C4C=CC(OC4=C12)(C)C)OC=C(C3=O)C
InChI
InChI=1S/C21H20O5/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/h7-10H,5-6H2,1-4H3
InChIKey
HBTCZSLVPKOMHF-UHFFFAOYSA-N
Compound name
10,10,17-trimethyl-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

2
Patents

352.13107 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.13835 181.7
[M+Na]+ 375.12029 195.7
[M-H]- 351.12379 191.8
[M+NH4]+ 370.16489 196.9
[M+K]+ 391.09423 194.8
[M+H-H2O]+ 335.12833 173.1
[M+HCOO]- 397.12927 199.3
[M+CH3COO]- 411.14492 194.9
[M+Na-2H]- 373.10574 190.4
[M]+ 352.13052 192.4
[M]- 352.13162 192.4
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