CID 2817265

Ccg-54238

Structural Information

Molecular Formula
C29H28O6
SMILES
CCCC1=C(C=CC(=C1O)C(=O)C)OCCCOC2=CC3=C(C=C2)C(=O)C(=CO3)C4=CC=CC=C4
InChI
InChI=1S/C29H28O6/c1-3-8-23-26(14-13-22(19(2)30)28(23)31)34-16-7-15-33-21-11-12-24-27(17-21)35-18-25(29(24)32)20-9-5-4-6-10-20/h4-6,9-14,17-18,31H,3,7-8,15-16H2,1-2H3
InChIKey
BRADAYJNTDDOGW-UHFFFAOYSA-N
Compound name
7-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-3-phenylchromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

472.1886 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.19588 217.6
[M+Na]+ 495.17782 224.1
[M-H]- 471.18132 227.3
[M+NH4]+ 490.22242 223.9
[M+K]+ 511.15176 220.4
[M+H-H2O]+ 455.18586 205.9
[M+HCOO]- 517.18680 235.1
[M+CH3COO]- 531.20245 237.5
[M+Na-2H]- 493.16327 217.7
[M]+ 472.18805 224.8
[M]- 472.18915 224.8
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.