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]+ 525.06958 224.5
[M+Na]+ 547.05152 232.1
[M-H]- 523.05502 238.3
[M+NH4]+ 542.09612 231.7
[M+K]+ 563.02546 221.3
[M+H-H2O]+ 507.05956 219.6
[M+HCOO]- 569.06050 238.7
[M+CH3COO]- 583.07615 233.3
[M+Na-2H]- 545.03697 225.5
[M]+ 524.06175 243.1
[M]- 524.06285 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.