CID 3037995

Brn 0874102

Structural Information

Molecular Formula
C37H34N4O3
SMILES
CN(C)CCN1C(=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/C37H34N4O3/c1-40(2)21-22-41-35(42)32-26-23-27(37(44,25-15-7-4-8-16-25)29-18-10-12-20-39-29)33(34(32)36(41)43)31(26)30(24-13-5-3-6-14-24)28-17-9-11-19-38-28/h3-20,23,26,32-34,44H,21-22H2,1-2H3/b31-30+
InChIKey
WPRNRCKUGKPCRG-NVQSTNCTSA-N
Compound name
(10E)-4-[2-(dimethylamino)ethyl]-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

582.26306 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 583.27034 238.0
[M+Na]+ 605.25228 240.4
[M-H]- 581.25578 250.7
[M+NH4]+ 600.29688 243.1
[M+K]+ 621.22622 233.8
[M+H-H2O]+ 565.26032 227.2
[M+HCOO]- 627.26126 249.5
[M+CH3COO]- 641.27691 242.8
[M+Na-2H]- 603.23773 231.5
[M]+ 582.26251 238.0
[M]- 582.26361 238.0
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.