CID 49769410

Dimethyl(dipropyl)[?]dione

Structural Information

Molecular Formula
C23H24O5
SMILES
CCCC1=CC(=O)OC2=C3C(=O)C=C(OC3=C4C=CC(OC4=C12)(C)C)CCC
InChI
InChI=1S/C23H24O5/c1-5-7-13-11-17(25)27-22-18(13)21-15(9-10-23(3,4)28-21)20-19(22)16(24)12-14(26-20)8-6-2/h9-12H,5-8H2,1-4H3
InChIKey
QISJTIQSQLGJIA-UHFFFAOYSA-N
Compound name
10,10-dimethyl-6,16-dipropyl-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

380.16238 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.16966 191.5
[M+Na]+ 403.15160 204.5
[M-H]- 379.15510 201.1
[M+NH4]+ 398.19620 205.4
[M+K]+ 419.12554 203.2
[M+H-H2O]+ 363.15964 182.3
[M+HCOO]- 425.16058 208.3
[M+CH3COO]- 439.17623 203.7
[M+Na-2H]- 401.13705 199.0
[M]+ 380.16183 202.7
[M]- 380.16293 202.7
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