CID 11513274

Schembl3459861

Structural Information

Molecular Formula
C42H50N6O4S
SMILES
CCCCOCCOC1=CC=C(C=C1)C2=CC/3=C(C=C2)N(CCC/C(=C3)/C(=O)NC4=CC=C(C=C4)[S@@](=O)CC5=CN=CN5CCC)CC6=CN(N=C6)C
InChI
InChI=1S/C42H50N6O4S/c1-4-6-21-51-22-23-52-39-14-9-33(10-15-39)34-11-18-41-36(24-34)25-35(8-7-20-47(41)29-32-26-44-46(3)28-32)42(49)45-37-12-16-40(17-13-37)53(50)30-38-27-43-31-48(38)19-5-2/h9-18,24-28,31H,4-8,19-23,29-30H2,1-3H3,(H,45,49)/b35-25+/t53-/m0/s1
InChIKey
OTCWDIPDRRZBOS-KTYKBYJVSA-N
Compound name
(5E)-8-[4-(2-butoxyethoxy)phenyl]-1-[(1-methylpyrazol-4-yl)methyl]-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-3,4-dihydro-2H-1-benzazocine-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

17
Patents

734.36145 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 735.36873 221.0
[M+Na]+ 757.35067 223.3
[M-H]- 733.35417 225.4
[M+NH4]+ 752.39527 218.6
[M+K]+ 773.32461 220.3
[M+H-H2O]+ 717.35871 213.6
[M+HCOO]- 779.35965 224.0
[M+CH3COO]- 793.37530 220.2
[M+Na-2H]- 755.33612 213.7
[M]+ 734.36090 223.9
[M]- 734.36200 223.9
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