CID 3009390

Schembl7975080

Structural Information

Molecular Formula
C33H38N2O4S
SMILES
CCCC1=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/c1-3-4-24-5-9-26(10-6-24)27-11-14-32-29(21-27)22-28(17-20-40(32,37)38)33(36)34-30-12-7-25(8-13-30)23-35(2)31-15-18-39-19-16-31/h5-14,21-22,31H,3-4,15-20,23H2,1-2H3,(H,34,36)
InChIKey
PKKAZNJQMVNSEF-UHFFFAOYSA-N
Compound name
N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-1,1-dioxo-7-(4-propylphenyl)-2,3-dihydro-1lambda6-benzothiepine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

558.25525 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 559.26253 241.0
[M+Na]+ 581.24447 241.7
[M-H]- 557.24797 254.2
[M+NH4]+ 576.28907 245.7
[M+K]+ 597.21841 242.9
[M+H-H2O]+ 541.25251 230.5
[M+HCOO]- 603.25345 251.7
[M+CH3COO]- 617.26910 245.6
[M+Na-2H]- 579.22992 238.8
[M]+ 558.25470 238.6
[M]- 558.25580 238.6
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.