CID 4121334

149725-81-5

Structural Information

Molecular Formula
C56H60N6O4
SMILES
CCC1CN2CCC1CC2C(C3=C4C=C(C=CC4=NC=C3)OC)OC5=C(C(=NC(=N5)C6=CC=CC=C6)OC(C7CC8CCN7CC8CC)C9=C1C=C(C=CC1=NC=C9)OC)C1=CC=CC=C1
InChI
InChI=1S/C56H60N6O4/c1-5-35-33-61-27-23-39(35)29-49(61)52(43-21-25-57-47-19-17-41(63-3)31-45(43)47)65-55-51(37-13-9-7-10-14-37)56(60-54(59-55)38-15-11-8-12-16-38)66-53(50-30-40-24-28-62(50)34-36(40)6-2)44-22-26-58-48-20-18-42(64-4)32-46(44)48/h7-22,25-26,31-32,35-36,39-40,49-50,52-53H,5-6,23-24,27-30,33-34H2,1-4H3
InChIKey
SWKRDCRSJPRVNF-UHFFFAOYSA-N
Compound name
4-[(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-[6-[(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methoxy]-2,5-diphenylpyrimidin-4-yl]oxymethyl]-6-methoxyquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

119
Patents

880.4676 Da
Monoisotopic Mass

11.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 881.47488 233.2
[M+Na]+ 903.45682 219.6
[M-H]- 879.46032 228.8
[M+NH4]+ 898.50142 221.4
[M+K]+ 919.43076 215.9
[M+H-H2O]+ 863.46486 205.6
[M+HCOO]- 925.46580 215.1
[M+CH3COO]- 939.48145 224.5
[M+Na-2H]- 901.44227 234.7
[M]+ 880.46705 229.6
[M]- 880.46815 229.6
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

patents stripe