PubChemLite - Ad-mix-alpha (C48H54N6O4)

Structural Information

Molecular Formula

SMILES

CCC1CN2CCC1CC2C(C3=C4C=C(C=CC4=NC=C3)OC)OC5=NN=C(C6=CC=CC=C65)OC(C7CC8CCN7CC8CC)C9=C1C=C(C=CC1=NC=C9)OC

InChI

InChI=1S/C48H54N6O4/c1-5-29-27-53-21-17-31(29)23-43(53)45(35-15-19-49-41-13-11-33(55-3)25-39(35)41)57-47-37-9-7-8-10-38(37)48(52-51-47)58-46(44-24-32-18-22-54(44)28-30(32)6-2)36-16-20-50-42-14-12-34(56-4)26-40(36)42/h7-16,19-20,25-26,29-32,43-46H,5-6,17-18,21-24,27-28H2,1-4H3

InChIKey

YUCBLVFHJWOYDN-UHFFFAOYSA-N

Compound name

1,4-bis[(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methoxy]phthalazine

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	779.42793	276.4
[M+Na]+	801.40987	290.7
[M+NH4]+	796.45447	283.7
[M+K]+	817.38381	278.9
[M-H]-	777.41337	279.6
[M+Na-2H]-	799.39532	270.5
[M]+	778.42010	279.7
[M]-	778.42120	279.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

779.42793

276.4

[M+Na]+

801.40987

290.7

[M+NH4]+

796.45447

283.7

[M+K]+

817.38381

278.9

[M-H]-

777.41337

279.6

[M+Na-2H]-

799.39532

270.5

[M]+

778.42010

279.7

[M]-

778.42120

279.7

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Ad-mix-alpha

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe