CID 3013439

Schembl7972293

Structural Information

Molecular Formula
C31H34N2O3S
SMILES
CC1=CC=C(C=C1)C2=CC3=C(C=C2)S(=O)CCC(=C3)C(=O)NC4=CC=C(C=C4)CN(C)C5CCOCC5
InChI
InChI=1S/C31H34N2O3S/c1-22-3-7-24(8-4-22)25-9-12-30-27(19-25)20-26(15-18-37(30)35)31(34)32-28-10-5-23(6-11-28)21-33(2)29-13-16-36-17-14-29/h3-12,19-20,29H,13-18,21H2,1-2H3,(H,32,34)
InChIKey
BAEMGBFNQUIRCS-UHFFFAOYSA-N
Compound name
N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-7-(4-methylphenyl)-1-oxo-2,3-dihydro-1lambda4-benzothiepine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

514.229 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 515.23628 229.8
[M+Na]+ 537.21822 230.6
[M-H]- 513.22172 243.4
[M+NH4]+ 532.26282 234.6
[M+K]+ 553.19216 231.7
[M+H-H2O]+ 497.22626 220.1
[M+HCOO]- 559.22720 241.1
[M+CH3COO]- 573.24285 235.2
[M+Na-2H]- 535.20367 227.1
[M]+ 514.22845 226.0
[M]- 514.22955 226.0
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.