CID 11520510

Chembl3085305

Structural Information

Molecular Formula
C43H56N4O4S
SMILES
CCCCOCCOC1=CC=C(C=C1)C2=CC/3=C(C=C2)N(CCCCC/C(=C3)/C(=O)NC4=CC=C(C=C4)[S@@](=O)CC5=CN=CN5CCC)CC(C)C
InChI
InChI=1S/C43H56N4O4S/c1-5-7-24-50-25-26-51-40-17-12-34(13-18-40)35-14-21-42-37(27-35)28-36(11-9-8-10-23-46(42)30-33(3)4)43(48)45-38-15-19-41(20-16-38)52(49)31-39-29-44-32-47(39)22-6-2/h12-21,27-29,32-33H,5-11,22-26,30-31H2,1-4H3,(H,45,48)/b36-28+/t52-/m0/s1
InChIKey
HSXOXWBHCVUZRD-WXXUAQEFSA-N
Compound name
(7E)-10-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-3,4,5,6-tetrahydro-2H-1-benzazecine-7-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

724.4022 Da
Monoisotopic Mass

8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 725.40948 270.6
[M+Na]+ 747.39142 268.8
[M-H]- 723.39492 275.2
[M+NH4]+ 742.43602 263.2
[M+K]+ 763.36536 262.7
[M+H-H2O]+ 707.39946 260.3
[M+HCOO]- 769.40040 275.1
[M+CH3COO]- 783.41605 280.3
[M+Na-2H]- 745.37687 260.7
[M]+ 724.40165 273.3
[M]- 724.40275 273.3
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.