CID 514058

Chembl3248921

Structural Information

Molecular Formula
C26H34O4
SMILES
CCC(=O)C(CCCCCCOC1=CC=C(C=C1)OCC2=CC=CC=C2)C(=O)CC
InChI
InChI=1S/C26H34O4/c1-3-25(27)24(26(28)4-2)14-10-5-6-11-19-29-22-15-17-23(18-16-22)30-20-21-12-8-7-9-13-21/h7-9,12-13,15-18,24H,3-6,10-11,14,19-20H2,1-2H3
InChIKey
TUBIPJHBXGFLOT-UHFFFAOYSA-N
Compound name
4-[6-(4-phenylmethoxyphenoxy)hexyl]heptane-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

410.2457 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.25298 206.1
[M+Na]+ 433.23492 207.5
[M-H]- 409.23842 210.5
[M+NH4]+ 428.27952 215.6
[M+K]+ 449.20886 203.6
[M+H-H2O]+ 393.24296 196.0
[M+HCOO]- 455.24390 224.4
[M+CH3COO]- 469.25955 227.6
[M+Na-2H]- 431.22037 203.2
[M]+ 410.24515 212.0
[M]- 410.24625 212.0
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