CID 3009393

Schembl7866956

Structural Information

Molecular Formula
C34H39N3O5S
SMILES
CN(CC1=CC=C(C=C1)NC(=O)C2=CC3=C(C=CC(=C3)C4=CC=C(C=C4)N5CCOCC5)S(=O)(=O)CC2)C6CCOCC6
InChI
InChI=1S/C34H39N3O5S/c1-36(31-12-17-41-18-13-31)24-25-2-7-30(8-3-25)35-34(38)28-14-21-43(39,40)33-11-6-27(22-29(33)23-28)26-4-9-32(10-5-26)37-15-19-42-20-16-37/h2-11,22-23,31H,12-21,24H2,1H3,(H,35,38)
InChIKey
GXFGKJHDAZJDQZ-UHFFFAOYSA-N
Compound name
N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-7-(4-morpholin-4-ylphenyl)-1,1-dioxo-2,3-dihydro-1lambda6-benzothiepine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

601.26105 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 602.26833 247.4
[M+Na]+ 624.25027 246.4
[M-H]- 600.25377 261.5
[M+NH4]+ 619.29487 246.9
[M+K]+ 640.22421 249.2
[M+H-H2O]+ 584.25831 234.7
[M+HCOO]- 646.25925 253.2
[M+CH3COO]- 660.27490 250.1
[M+Na-2H]- 622.23572 245.0
[M]+ 601.26050 241.2
[M]- 601.26160 241.2
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