CID 44144574

4634-46-2

Structural Information

Molecular Formula
C37H33N3O3
SMILES
CCCCN1C(=O)C2C3C=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/C37H33N3O3/c1-2-3-22-40-35(41)32-26-23-27(37(43,25-16-8-5-9-17-25)29-19-11-13-21-39-29)33(34(32)36(40)42)31(26)30(24-14-6-4-7-15-24)28-18-10-12-20-38-28/h4-21,23,26,32-34,43H,2-3,22H2,1H3
InChIKey
MVSUWOJEBQYXFF-UHFFFAOYSA-N
Compound name
4-butyl-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

567.2522 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 568.25948 238.2
[M+Na]+ 590.24142 241.7
[M-H]- 566.24492 249.6
[M+NH4]+ 585.28602 243.7
[M+K]+ 606.21536 233.4
[M+H-H2O]+ 550.24946 227.5
[M+HCOO]- 612.25040 248.2
[M+CH3COO]- 626.26605 242.9
[M+Na-2H]- 588.22687 230.6
[M]+ 567.25165 237.4
[M]- 567.25275 237.4
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.