CID 3009391

Schembl7971985

Structural Information

Molecular Formula
C33H38N2O4S
SMILES
CC(C)C1=CC=C(C=C1)C2=CC3=C(C=C2)S(=O)(=O)CCC(=C3)C(=O)NC4=CC=C(C=C4)CN(C)C5CCOCC5
InChI
InChI=1S/C33H38N2O4S/c1-23(2)25-6-8-26(9-7-25)27-10-13-32-29(20-27)21-28(16-19-40(32,37)38)33(36)34-30-11-4-24(5-12-30)22-35(3)31-14-17-39-18-15-31/h4-13,20-21,23,31H,14-19,22H2,1-3H3,(H,34,36)
InChIKey
SEOYGBIDTWGQNZ-UHFFFAOYSA-N
Compound name
N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-1,1-dioxo-7-(4-propan-2-ylphenyl)-2,3-dihydro-1lambda6-benzothiepine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

558.25525 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 559.26253 239.7
[M+Na]+ 581.24447 240.1
[M-H]- 557.24797 253.0
[M+NH4]+ 576.28907 244.4
[M+K]+ 597.21841 242.1
[M+H-H2O]+ 541.25251 229.6
[M+HCOO]- 603.25345 249.5
[M+CH3COO]- 617.26910 244.3
[M+Na-2H]- 579.22992 236.9
[M]+ 558.25470 236.9
[M]- 558.25580 236.9
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.