CID 3037961

Brn 0874513

Structural Information

Molecular Formula
C39H30N4O3
SMILES
C1=CC=C(C=C1)/C(=C/2\C3C=C(C2C4C3C(=O)N(C4=O)CC5=CC=CC=N5)C(C6=CC=CC=C6)(C7=CC=CC=N7)O)/C8=CC=CC=N8
InChI
InChI=1S/C39H30N4O3/c44-37-34-28-23-29(39(46,26-15-5-2-6-16-26)31-19-9-12-22-42-31)35(36(34)38(45)43(37)24-27-17-7-10-20-40-27)33(28)32(25-13-3-1-4-14-25)30-18-8-11-21-41-30/h1-23,28,34-36,46H,24H2/b33-32-
InChIKey
JCOPYYJLEVRFMA-KARKAFJISA-N
Compound name
(10Z)-8-(hydroxy-phenyl-pyridin-2-ylmethyl)-10-[phenyl(pyridin-2-yl)methylidene]-4-(pyridin-2-ylmethyl)-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

602.2318 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 603.23908 238.6
[M+Na]+ 625.22102 241.7
[M-H]- 601.22452 251.7
[M+NH4]+ 620.26562 240.4
[M+K]+ 641.19496 233.2
[M+H-H2O]+ 585.22906 226.0
[M+HCOO]- 647.23000 247.3
[M+CH3COO]- 661.24565 242.5
[M+Na-2H]- 623.20647 231.9
[M]+ 602.23125 236.0
[M]- 602.23235 236.0
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.