CID 54676884

Difenacoum

Structural Information

Molecular Formula
C31H24O3
SMILES
C1C(CC2=CC=CC=C2C1C3=C(C4=CC=CC=C4OC3=O)O)C5=CC=C(C=C5)C6=CC=CC=C6
InChI
InChI=1S/C31H24O3/c32-30-26-12-6-7-13-28(26)34-31(33)29(30)27-19-24(18-23-10-4-5-11-25(23)27)22-16-14-21(15-17-22)20-8-2-1-3-9-20/h1-17,24,27,32H,18-19H2
InChIKey
FVQITOLOYMWVFU-UHFFFAOYSA-N
Compound name
4-hydroxy-3-[3-(4-phenylphenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]chromen-2-one
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

83
References

4236
Patents

444.17255 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.179826 210.8
[M+Na]+ 467.161768 217.6
[M-H]- 443.165274 223.6
[M+NH4]+ 462.206373 218.3
[M+K]+ 483.135708 210.7
[M+H-H2O]+ 427.169810 197.7
[M+HCOO]- 489.170751 225.5
[M+CH3COO]- 503.186401 218.6
[M+Na-2H]- 465.147216 213.2
[M]+ 444.17200142 208.4
[M]- 444.17309858 208.4
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

patents stripe