CID 3037952

Brn 0906387

Structural Information

Molecular Formula
C38H36N4O3
SMILES
CN(C)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/C38H36N4O3/c1-41(2)22-13-23-42-36(43)33-27-24-28(38(45,26-16-7-4-8-17-26)30-19-10-12-21-40-30)34(35(33)37(42)44)32(27)31(25-14-5-3-6-15-25)29-18-9-11-20-39-29/h3-12,14-21,24,27,33-35,45H,13,22-23H2,1-2H3/b32-31+
InChIKey
ZNVLGEPPLOEKFV-QNEJGDQOSA-N
Compound name
(10E)-4-[3-(dimethylamino)propyl]-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

596.27875 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 597.28603 243.5
[M+Na]+ 619.26797 255.6
[M+NH4]+ 614.31257 249.1
[M+K]+ 635.24191 253.3
[M-H]- 595.27147 250.7
[M+Na-2H]- 617.25342 249.8
[M]+ 596.27820 247.2
[M]- 596.27930 247.2
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.