CID 11793379

Chembl272412

Structural Information

Molecular Formula
C22H24O5
SMILES
CCCC1=CC(=O)OC2=C1C3=C(C=CC(O3)(C)C)C4=C2C(=O)CC(O4)(C)C
InChI
InChI=1S/C22H24O5/c1-6-7-12-10-15(24)25-20-16(12)18-13(8-9-21(2,3)26-18)19-17(20)14(23)11-22(4,5)27-19/h8-10H,6-7,11H2,1-5H3
InChIKey
GQSAYWVBBFUCTG-UHFFFAOYSA-N
Compound name
10,10,16,16-tetramethyl-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

1
References

1
Patents

368.16238 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.16966 184.9
[M+Na]+ 391.15160 196.6
[M-H]- 367.15510 193.8
[M+NH4]+ 386.19620 201.1
[M+K]+ 407.12554 196.0
[M+H-H2O]+ 351.15964 176.5
[M+HCOO]- 413.16058 197.8
[M+CH3COO]- 427.17623 196.7
[M+Na-2H]- 389.13705 191.9
[M]+ 368.16183 192.1
[M]- 368.16293 192.1
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