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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	487.126726	216.2
[M+Na]+	509.108668	220.1
[M-H]-	485.112174	226.4
[M+NH4]+	504.153273	224.4
[M+K]+	525.082608	206.9
[M+H-H2O]+	469.116710	212.4
[M+HCOO]-	531.117651	229.4
[M+CH3COO]-	545.133301	223.8
[M+Na-2H]-	507.094116	215.4
[M]+	486.11890142	231.0
[M]-	486.11999858	231.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.