CID 139595396

Bromadiolone metabolite unk 1

Structural Information

Molecular Formula
C29H27BrO
SMILES
C1=CC=C(C=C1)C(CCC2=CC=C(C=C2)C3=CC=C(C=C3)Br)CC(C4=CC=CC=C4)O
InChI
InChI=1S/C29H27BrO/c30-28-19-17-25(18-20-28)24-14-11-22(12-15-24)13-16-27(23-7-3-1-4-8-23)21-29(31)26-9-5-2-6-10-26/h1-12,14-15,17-20,27,29,31H,13,16,21H2
InChIKey
IHDWCTCUZMKWJG-UHFFFAOYSA-N
Compound name
5-[4-(4-bromophenyl)phenyl]-1,3-diphenylpentan-1-ol
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

470.12454 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.13182 213.8
[M+Na]+ 493.11376 218.9
[M-H]- 469.11726 225.2
[M+NH4]+ 488.15836 223.6
[M+K]+ 509.08770 205.0
[M+H-H2O]+ 453.12180 209.9
[M+HCOO]- 515.12274 229.3
[M+CH3COO]- 529.13839 222.3
[M+Na-2H]- 491.09921 214.3
[M]+ 470.12399 229.6
[M]- 470.12509 229.6
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.