CID 119165

Kt-362

Structural Information

Molecular Formula
C22H28N2O3S
SMILES
COC1=C(C=C(C=C1)CCNCCC(=O)N2CCCSC3=CC=CC=C32)OC
InChI
InChI=1S/C22H28N2O3S/c1-26-19-9-8-17(16-20(19)27-2)10-12-23-13-11-22(25)24-14-5-15-28-21-7-4-3-6-18(21)24/h3-4,6-9,16,23H,5,10-15H2,1-2H3
InChIKey
PARADZFLKYBOIK-UHFFFAOYSA-N
Compound name
1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-3-[2-(3,4-dimethoxyphenyl)ethylamino]propan-1-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

24
References

4
Patents

400.18207 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.189346 196.0
[M+Na]+ 423.171288 198.3
[M-H]- 399.174794 201.8
[M+NH4]+ 418.215893 205.9
[M+K]+ 439.145228 198.8
[M+H-H2O]+ 383.179330 187.4
[M+HCOO]- 445.180271 208.6
[M+CH3COO]- 459.195921 223.5
[M+Na-2H]- 421.156736 195.8
[M]+ 400.18152142 196.3
[M]- 400.18261858 196.3
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