CID 3009394

Schembl7958834

Structural Information

Molecular Formula
C33H38N2O6S
SMILES
CN(CC1=CC=C(C=C1)NC(=O)C2=CC3=C(C=CC(=C3)C4=CC=C(C=C4)OCCOC)S(=O)(=O)CC2)C5CCOCC5
InChI
InChI=1S/C33H38N2O6S/c1-35(30-13-16-40-17-14-30)23-24-3-8-29(9-4-24)34-33(36)27-15-20-42(37,38)32-12-7-26(21-28(32)22-27)25-5-10-31(11-6-25)41-19-18-39-2/h3-12,21-22,30H,13-20,23H2,1-2H3,(H,34,36)
InChIKey
RKZTZWWISLIGNE-UHFFFAOYSA-N
Compound name
7-[4-(2-methoxyethoxy)phenyl]-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-1,1-dioxo-2,3-dihydro-1lambda6-benzothiepine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

590.24506 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 591.25234 245.6
[M+Na]+ 613.23428 245.5
[M-H]- 589.23778 258.7
[M+NH4]+ 608.27888 248.7
[M+K]+ 629.20822 248.8
[M+H-H2O]+ 573.24232 234.8
[M+HCOO]- 635.24326 256.6
[M+CH3COO]- 649.25891 249.8
[M+Na-2H]- 611.21973 244.3
[M]+ 590.24451 245.8
[M]- 590.24561 245.8
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

patents stripe