CID 54682125

3-(3-(4'-bromo(1,1'-biphenyl)-4-yl)-3-oxo-1-phenylpropyl)-4-hydroxy-2-benzopyrone

Structural Information

Molecular Formula
C30H21BrO4
SMILES
C1=CC=C(C=C1)C(CC(=O)C2=CC=C(C=C2)C3=CC=C(C=C3)Br)C4=C(C5=CC=CC=C5OC4=O)O
InChI
InChI=1S/C30H21BrO4/c31-23-16-14-20(15-17-23)19-10-12-22(13-11-19)26(32)18-25(21-6-2-1-3-7-21)28-29(33)24-8-4-5-9-27(24)35-30(28)34/h1-17,25,33H,18H2
InChIKey
PXUKHUIJBDEIKD-UHFFFAOYSA-N
Compound name
3-[3-[4-(4-bromophenyl)phenyl]-3-oxo-1-phenylpropyl]-4-hydroxychromen-2-one
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

0
References

0
Patents

524.0623 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 525.069576 224.5
[M+Na]+ 547.051518 232.1
[M-H]- 523.055024 238.3
[M+NH4]+ 542.096123 231.7
[M+K]+ 563.025458 221.3
[M+H-H2O]+ 507.059560 219.6
[M+HCOO]- 569.060501 238.7
[M+CH3COO]- 583.076151 233.3
[M+Na-2H]- 545.036966 225.5
[M]+ 524.06175142 243.1
[M]- 524.06284858 243.1
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.