CID 986550

3-benzyl-4,8-dimethyl-7-(2-oxo-2-phenylethoxy)-2h-chromen-2-one

Structural Information

Molecular Formula
C26H22O4
SMILES
CC1=C(C(=O)OC2=C1C=CC(=C2C)OCC(=O)C3=CC=CC=C3)CC4=CC=CC=C4
InChI
InChI=1S/C26H22O4/c1-17-21-13-14-24(29-16-23(27)20-11-7-4-8-12-20)18(2)25(21)30-26(28)22(17)15-19-9-5-3-6-10-19/h3-14H,15-16H2,1-2H3
InChIKey
DJVSAUGXMAAMLE-UHFFFAOYSA-N
Compound name
3-benzyl-4,8-dimethyl-7-phenacyloxychromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

398.1518 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.15908 197.9
[M+Na]+ 421.14102 206.2
[M-H]- 397.14452 209.4
[M+NH4]+ 416.18562 208.1
[M+K]+ 437.11496 201.9
[M+H-H2O]+ 381.14906 187.0
[M+HCOO]- 443.15000 217.9
[M+CH3COO]- 457.16565 208.3
[M+Na-2H]- 419.12647 200.5
[M]+ 398.15125 202.9
[M]- 398.15235 202.9
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.