CID 514042

Chembl3248905

Structural Information

Molecular Formula
C22H32O5
SMILES
CCC(=O)C(CCCCCCCCOC1=CC2=C(C=C1)OCO2)C(=O)CC
InChI
InChI=1S/C22H32O5/c1-3-19(23)18(20(24)4-2)11-9-7-5-6-8-10-14-25-17-12-13-21-22(15-17)27-16-26-21/h12-13,15,18H,3-11,14,16H2,1-2H3
InChIKey
RAQNMOPMXOKAOZ-UHFFFAOYSA-N
Compound name
4-[8-(1,3-benzodioxol-5-yloxy)octyl]heptane-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

376.22498 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.23226 198.3
[M+Na]+ 399.21420 200.7
[M-H]- 375.21770 202.0
[M+NH4]+ 394.25880 209.9
[M+K]+ 415.18814 200.0
[M+H-H2O]+ 359.22224 191.0
[M+HCOO]- 421.22318 214.0
[M+CH3COO]- 435.23883 220.3
[M+Na-2H]- 397.19965 196.6
[M]+ 376.22443 206.2
[M]- 376.22553 206.2
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

No patent data available for this compound.