CID 1801415

8-methyl-7-[2-oxo-2-(4-pentylphenyl)ethoxy]-4-phenyl-2h-chromen-2-one

Structural Information

Molecular Formula
C29H28O4
SMILES
CCCCCC1=CC=C(C=C1)C(=O)COC2=C(C3=C(C=C2)C(=CC(=O)O3)C4=CC=CC=C4)C
InChI
InChI=1S/C29H28O4/c1-3-4-6-9-21-12-14-23(15-13-21)26(30)19-32-27-17-16-24-25(22-10-7-5-8-11-22)18-28(31)33-29(24)20(27)2/h5,7-8,10-18H,3-4,6,9,19H2,1-2H3
InChIKey
LADOXMIPCRBHHL-UHFFFAOYSA-N
Compound name
8-methyl-7-[2-oxo-2-(4-pentylphenyl)ethoxy]-4-phenylchromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

440.19876 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.20604 211.9
[M+Na]+ 463.18798 218.7
[M-H]- 439.19148 222.6
[M+NH4]+ 458.23258 220.2
[M+K]+ 479.16192 213.8
[M+H-H2O]+ 423.19602 200.3
[M+HCOO]- 485.19696 230.7
[M+CH3COO]- 499.21261 233.9
[M+Na-2H]- 461.17343 212.7
[M]+ 440.19821 217.6
[M]- 440.19931 217.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.