CID 3009395

Schembl3039378

Structural Information

Molecular Formula
C34H40N2O6S
SMILES
CCOCCOC1=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/C34H40N2O6S/c1-3-40-19-20-42-32-11-6-26(7-12-32)27-8-13-33-29(22-27)23-28(16-21-43(33,38)39)34(37)35-30-9-4-25(5-10-30)24-36(2)31-14-17-41-18-15-31/h4-13,22-23,31H,3,14-21,24H2,1-2H3,(H,35,37)
InChIKey
WRFBEQOISDTOTD-UHFFFAOYSA-N
Compound name
7-[4-(2-ethoxyethoxy)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

15
Patents

604.2607 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 605.26798 249.4
[M+Na]+ 627.24992 248.9
[M-H]- 603.25342 262.2
[M+NH4]+ 622.29452 252.0
[M+K]+ 643.22386 252.0
[M+H-H2O]+ 587.25796 238.4
[M+HCOO]- 649.25890 260.1
[M+CH3COO]- 663.27455 261.9
[M+Na-2H]- 625.23537 247.7
[M]+ 604.26015 249.8
[M]- 604.26125 249.8
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.