CID 3007321

Chembl3249816

Structural Information

Molecular Formula
C26H38O6
SMILES
CCC(=O)C(CCCOC1=CC=C(C=C1)OCCCC(C(=O)CC)C(=O)CC)C(=O)CC
InChI
InChI=1S/C26H38O6/c1-5-23(27)21(24(28)6-2)11-9-17-31-19-13-15-20(16-14-19)32-18-10-12-22(25(29)7-3)26(30)8-4/h13-16,21-22H,5-12,17-18H2,1-4H3
InChIKey
IVDIUOLOWJOKPB-UHFFFAOYSA-N
Compound name
4-[3-[4-(5-oxo-4-propanoylheptoxy)phenoxy]propyl]heptane-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

446.26685 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.27413 213.0
[M+Na]+ 469.25607 213.2
[M-H]- 445.25957 214.1
[M+NH4]+ 464.30067 210.6
[M+K]+ 485.23001 211.6
[M+H-H2O]+ 429.26411 204.5
[M+HCOO]- 491.26505 228.0
[M+CH3COO]- 505.28070 236.7
[M+Na-2H]- 467.24152 204.9
[M]+ 446.26630 221.6
[M]- 446.26740 221.6
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