CID 3037962

5-norbornene-2,3-dicarboximide, 2-bromo-5-(alpha-hydroxy-alpha-2-pyridylbenzyl)-7-(alpha-2-pyridylbenzylidene)-, endo-

Structural Information

Molecular Formula
C33H24BrN3O3
SMILES
C1=CC=C(C=C1)/C(=C\2/C3C=C(C2C4C3(C(=O)NC4=O)Br)C(C5=CC=CC=C5)(C6=CC=CC=N6)O)/C7=CC=CC=N7
InChI
InChI=1S/C33H24BrN3O3/c34-32-22-19-23(33(40,21-13-5-2-6-14-21)25-16-8-10-18-36-25)28(29(32)30(38)37-31(32)39)27(22)26(20-11-3-1-4-12-20)24-15-7-9-17-35-24/h1-19,22,28-29,40H,(H,37,38,39)/b27-26+
InChIKey
RAEZGSPQPBJJRV-CYYJNZCTSA-N
Compound name
(10Z)-2-bromo-8-(hydroxy-phenyl-pyridin-2-ylmethyl)-10-[phenyl(pyridin-2-yl)methylidene]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

589.1001 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 590.10738 235.8
[M+Na]+ 612.08932 243.1
[M-H]- 588.09282 248.7
[M+NH4]+ 607.13392 245.9
[M+K]+ 628.06326 230.8
[M+H-H2O]+ 572.09736 233.8
[M+HCOO]- 634.09830 244.6
[M+CH3COO]- 648.11395 242.9
[M+Na-2H]- 610.07477 232.4
[M]+ 589.09955 250.7
[M]- 589.10065 250.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.