CID 3013583

Schembl5654487

Structural Information

Molecular Formula
C39H49N5O4S
SMILES
CCCCOCCOC1=CC=C(C=C1)C2=CC3=C(C=C2)N(CCC(=C3)C(=O)NC4=CC=C(C=C4)S(=O)CC5=NN=CN5CCC)CC(C)C
InChI
InChI=1S/C39H49N5O4S/c1-5-7-21-47-22-23-48-35-13-8-30(9-14-35)31-10-17-37-33(24-31)25-32(18-20-43(37)26-29(3)4)39(45)41-34-11-15-36(16-12-34)49(46)27-38-42-40-28-44(38)19-6-2/h8-17,24-25,28-29H,5-7,18-23,26-27H2,1-4H3,(H,41,45)
InChIKey
UNSUVWUXXIJJKF-UHFFFAOYSA-N
Compound name
7-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-[(4-propyl-1,2,4-triazol-3-yl)methylsulfinyl]phenyl]-2,3-dihydro-1-benzazepine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

683.3505 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 684.35778 269.0
[M+Na]+ 706.33972 269.5
[M-H]- 682.34322 277.0
[M+NH4]+ 701.38432 265.3
[M+K]+ 722.31366 267.8
[M+H-H2O]+ 666.34776 255.2
[M+HCOO]- 728.34870 275.4
[M+CH3COO]- 742.36435 273.7
[M+Na-2H]- 704.32517 261.1
[M]+ 683.34995 273.5
[M]- 683.35105 273.5
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

No patent data available for this compound.