CID 3009399

Schembl7931566

Structural Information

Molecular Formula
C35H42N2O6S
SMILES
CCOCCCOC1=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/C35H42N2O6S/c1-3-41-18-4-19-43-33-12-7-27(8-13-33)28-9-14-34-30(23-28)24-29(17-22-44(34,39)40)35(38)36-31-10-5-26(6-11-31)25-37(2)32-15-20-42-21-16-32/h5-14,23-24,32H,3-4,15-22,25H2,1-2H3,(H,36,38)
InChIKey
MWPSONICQHNLLP-UHFFFAOYSA-N
Compound name
7-[4-(3-ethoxypropoxy)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

618.27637 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 619.28365 253.2
[M+Na]+ 641.26559 252.2
[M-H]- 617.26909 265.8
[M+NH4]+ 636.31019 255.2
[M+K]+ 657.23953 255.1
[M+H-H2O]+ 601.27363 242.0
[M+HCOO]- 663.27457 263.5
[M+CH3COO]- 677.29022 264.5
[M+Na-2H]- 639.25104 251.0
[M]+ 618.27582 253.8
[M]- 618.27692 253.8
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.