CID 3037950

Brn 0906031

Structural Information

Molecular Formula
C36H31N3O3
SMILES
CCCN1C(=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/C36H31N3O3/c1-2-21-39-34(40)31-25-22-26(36(42,24-15-7-4-8-16-24)28-18-10-12-20-38-28)32(33(31)35(39)41)30(25)29(23-13-5-3-6-14-23)27-17-9-11-19-37-27/h3-20,22,25,31-33,42H,2,21H2,1H3/b30-29-
InChIKey
PVCKRKALSRCZBS-FLWNBWAVSA-N
Compound name
(10Z)-8-(hydroxy-phenyl-pyridin-2-ylmethyl)-10-[phenyl(pyridin-2-yl)methylidene]-4-propyl-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

553.2366 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 554.24388 234.2
[M+Na]+ 576.22582 238.2
[M-H]- 552.22932 245.8
[M+NH4]+ 571.27042 240.3
[M+K]+ 592.19976 230.1
[M+H-H2O]+ 536.23386 223.7
[M+HCOO]- 598.23480 244.6
[M+CH3COO]- 612.25045 239.4
[M+Na-2H]- 574.21127 227.1
[M]+ 553.23605 233.2
[M]- 553.23715 233.2
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.