CID 5275753

(e)-8-(4-(2-butoxyethoxy)phenyl)-1-isobutyl-n-(4-(((1-propyl-1h-imidazol-5-yl)methyl)thio)phenyl)-1,2,3,4-tetrahydrobenzo[b]azocine-5-carboxamide

Structural Information

Molecular Formula
C41H52N4O3S
SMILES
CCCCOCCOC1=CC=C(C=C1)C2=CC/3=C(C=C2)N(CCC/C(=C3)/C(=O)NC4=CC=C(C=C4)SCC5=CN=CN5CCC)CC(C)C
InChI
InChI=1S/C41H52N4O3S/c1-5-7-22-47-23-24-48-38-15-10-32(11-16-38)33-12-19-40-35(25-33)26-34(9-8-21-44(40)28-31(3)4)41(46)43-36-13-17-39(18-14-36)49-29-37-27-42-30-45(37)20-6-2/h10-19,25-27,30-31H,5-9,20-24,28-29H2,1-4H3,(H,43,46)/b34-26+
InChIKey
XHVOLQQWYJXZAX-JJNGWGCYSA-N
Compound name
(5E)-8-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-[(3-propylimidazol-4-yl)methylsulfanyl]phenyl]-3,4-dihydro-2H-1-benzazocine-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

29
Patents

680.37604 Da
Monoisotopic Mass

8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 681.38332 217.6
[M+Na]+ 703.36526 219.2
[M-H]- 679.36876 220.8
[M+NH4]+ 698.40986 216.6
[M+K]+ 719.33920 216.2
[M+H-H2O]+ 663.37330 210.1
[M+HCOO]- 725.37424 220.4
[M+CH3COO]- 739.38989 216.9
[M+Na-2H]- 701.35071 210.7
[M]+ 680.37549 219.8
[M]- 680.37659 219.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe