CID 3007323

Chembl3249818

Structural Information

Molecular Formula
C28H42O6
SMILES
CCC(=O)C(CCCCOC1=CC=C(C=C1)OCCCCC(C(=O)CC)C(=O)CC)C(=O)CC
InChI
InChI=1S/C28H42O6/c1-5-25(29)23(26(30)6-2)13-9-11-19-33-21-15-17-22(18-16-21)34-20-12-10-14-24(27(31)7-3)28(32)8-4/h15-18,23-24H,5-14,19-20H2,1-4H3
InChIKey
DLUBNXABZGPVPK-UHFFFAOYSA-N
Compound name
4-[4-[4-(6-oxo-5-propanoyloctoxy)phenoxy]butyl]heptane-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

474.29813 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 475.30541 222.2
[M+Na]+ 497.28735 221.5
[M-H]- 473.29085 222.7
[M+NH4]+ 492.33195 217.8
[M+K]+ 513.26129 219.4
[M+H-H2O]+ 457.29539 213.2
[M+HCOO]- 519.29633 213.7
[M+CH3COO]- 533.31198 242.4
[M+Na-2H]- 495.27280 212.9
[M]+ 474.29758 231.4
[M]- 474.29868 231.4
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