CID 10306453

(dhqd)2pyr

Structural Information

Molecular Formula
C56H60N6O4
SMILES
CC[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](C3=C4C=C(C=CC4=NC=C3)OC)OC5=C(C(=NC(=N5)C6=CC=CC=C6)O[C@H]([C@H]7C[C@@H]8CCN7C[C@@H]8CC)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/t35-,36-,39-,40-,49+,50+,52-,53-/m0/s1
InChIKey
SWKRDCRSJPRVNF-DOGDSVMGSA-N
Compound name
4-[(S)-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-[6-[(S)-[(2R,4S,5R)-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

117
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

literature stripe

Patent stripe

patents stripe