CID 3008807

Chembl293262

Structural Information

Molecular Formula
C25H20BrNO3
SMILES
C1=CC2=C(C=CC(=C2)NCC3=CC=C(C=C3)C(=O)O)C(=C1)COC4=CC=C(C=C4)Br
InChI
InChI=1S/C25H20BrNO3/c26-21-8-11-23(12-9-21)30-16-20-3-1-2-19-14-22(10-13-24(19)20)27-15-17-4-6-18(7-5-17)25(28)29/h1-14,27H,15-16H2,(H,28,29)
InChIKey
BBZJDFRWBQBJML-UHFFFAOYSA-N
Compound name
4-[[[5-[(4-bromophenoxy)methyl]naphthalen-2-yl]amino]methyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

461.06265 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 462.06993 204.5
[M+Na]+ 484.05187 212.2
[M-H]- 460.05537 215.1
[M+NH4]+ 479.09647 215.9
[M+K]+ 500.02581 199.3
[M+H-H2O]+ 444.05991 200.5
[M+HCOO]- 506.06085 222.2
[M+CH3COO]- 520.07650 214.4
[M+Na-2H]- 482.03732 208.3
[M]+ 461.06210 223.1
[M]- 461.06320 223.1
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.