CID 11700429

Chembl3085311

Structural Information

Molecular Formula
C42H54N4O4S
SMILES
CCCCOCCOC1=CC=C(C=C1)C2=CC/3=C(C=C2)N(CCCC/C(=C3)/C(=O)NC4=CC=C(C=C4)[S@@](=O)CC5=CN=CN5CCC)CC(C)C
InChI
InChI=1S/C42H54N4O4S/c1-5-7-23-49-24-25-50-39-16-11-33(12-17-39)34-13-20-41-36(26-34)27-35(10-8-9-22-45(41)29-32(3)4)42(47)44-37-14-18-40(19-15-37)51(48)30-38-28-43-31-46(38)21-6-2/h11-20,26-28,31-32H,5-10,21-25,29-30H2,1-4H3,(H,44,47)/b35-27+/t51-/m0/s1
InChIKey
WQPGTNCTYYTOEZ-XMJKBRHQSA-N
Compound name
(6E)-9-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-2,3,4,5-tetrahydro-1-benzazonine-6-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

710.3866 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 711.39388 231.6
[M+Na]+ 733.37582 224.8
[M-H]- 709.37932 227.8
[M+NH4]+ 728.42042 227.9
[M+K]+ 749.34976 225.7
[M+H-H2O]+ 693.38386 219.1
[M+HCOO]- 755.38480 227.8
[M+CH3COO]- 769.40045 227.7
[M+Na-2H]- 731.36127 227.0
[M]+ 710.38605 227.7
[M]- 710.38715 227.7
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

No patent data available for this compound.