CID 3037948

Brn 0906243

Structural Information

Molecular Formula
C36H31N3O4
SMILES
COCCN1C(=O)C2C\3C=C(C(C2C1=O)/C3=C(/C4=CC=CC=C4)\C5=CC=CC=N5)C(C6=CC=CC=C6)(C7=CC=CC=N7)O
InChI
InChI=1S/C36H31N3O4/c1-43-21-20-39-34(40)31-25-22-26(36(42,24-14-6-3-7-15-24)28-17-9-11-19-38-28)32(33(31)35(39)41)30(25)29(23-12-4-2-5-13-23)27-16-8-10-18-37-27/h2-19,22,25,31-33,42H,20-21H2,1H3/b30-29-
InChIKey
CZRVESFFOVRRLM-FLWNBWAVSA-N
Compound name
(10Z)-8-(hydroxy-phenyl-pyridin-2-ylmethyl)-4-(2-methoxyethyl)-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

569.23145 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 570.23873 235.8
[M+Na]+ 592.22067 239.3
[M-H]- 568.22417 247.5
[M+NH4]+ 587.26527 241.1
[M+K]+ 608.19461 232.2
[M+H-H2O]+ 552.22871 225.3
[M+HCOO]- 614.22965 246.3
[M+CH3COO]- 628.24530 240.8
[M+Na-2H]- 590.20612 229.2
[M]+ 569.23090 236.1
[M]- 569.23200 236.1
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.