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]+ 471.131816 213.8
[M+Na]+ 493.113758 218.9
[M-H]- 469.117264 225.2
[M+NH4]+ 488.158363 223.6
[M+K]+ 509.087698 205.0
[M+H-H2O]+ 453.121800 209.9
[M+HCOO]- 515.122741 229.3
[M+CH3COO]- 529.138391 222.3
[M+Na-2H]- 491.099206 214.3
[M]+ 470.12399142 229.6
[M]- 470.12508858 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.