CID 10963812

(dhq)2phal

Structural Information

Molecular Formula
C48H54N6O4
SMILES
CC[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](C3=C4C=C(C=CC4=NC=C3)OC)OC5=NN=C(C6=CC=CC=C65)O[C@@H]([C@@H]7C[C@@H]8CCN7C[C@@H]8CC)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/t29-,30-,31-,32-,43-,44-,45+,46+/m0/s1
InChIKey
YUCBLVFHJWOYDN-PDNPBWJSSA-N
Compound name
1,4-bis[(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]phthalazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3368
Patents

778.42065 Da
Monoisotopic Mass

8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 779.42793 224.7
[M+Na]+ 801.40987 212.7
[M-H]- 777.41337 217.0
[M+NH4]+ 796.45447 217.8
[M+K]+ 817.38381 208.7
[M+H-H2O]+ 761.41791 199.3
[M+HCOO]- 823.41885 206.4
[M+CH3COO]- 837.43450 217.2
[M+Na-2H]- 799.39532 227.5
[M]+ 778.42010 222.9
[M]- 778.42120 222.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe