CID 139595937

Bromadiolone metabolite,m9

Structural Information

Molecular Formula
C29H27BrO2
SMILES
C1=CC=C(C=C1)C(CC(C2=CC=CC=C2)O)CC(C3=CC=C(C=C3)C4=CC=C(C=C4)Br)O
InChI
InChI=1S/C29H27BrO2/c30-27-17-15-23(16-18-27)22-11-13-25(14-12-22)29(32)20-26(21-7-3-1-4-8-21)19-28(31)24-9-5-2-6-10-24/h1-18,26,28-29,31-32H,19-20H2
InChIKey
LNKXXKBBCPGRGY-UHFFFAOYSA-N
Compound name
1-[4-(4-bromophenyl)phenyl]-3,5-diphenylpentane-1,5-diol
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

486.11945 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.12673 216.2
[M+Na]+ 509.10867 220.1
[M-H]- 485.11217 226.4
[M+NH4]+ 504.15327 224.4
[M+K]+ 525.08261 206.9
[M+H-H2O]+ 469.11671 212.4
[M+HCOO]- 531.11765 229.4
[M+CH3COO]- 545.13330 223.8
[M+Na-2H]- 507.09412 215.4
[M]+ 486.11890 231.0
[M]- 486.12000 231.0
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.