CID 1715

K201 free base

Structural Information

Molecular Formula
C25H32N2O2S
SMILES
COC1=CC2=C(C=C1)SCCN(C2)C(=O)CCN3CCC(CC3)CC4=CC=CC=C4
InChI
InChI=1S/C25H32N2O2S/c1-29-23-7-8-24-22(18-23)19-27(15-16-30-24)25(28)11-14-26-12-9-21(10-13-26)17-20-5-3-2-4-6-20/h2-8,18,21H,9-17,19H2,1H3
InChIKey
KCWGETCFOVJEPI-UHFFFAOYSA-N
Compound name
3-(4-benzylpiperidin-1-yl)-1-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)propan-1-one
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

78
References

381
Patents

424.21844 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.22572 204.7
[M+Na]+ 447.20766 205.6
[M-H]- 423.21116 210.8
[M+NH4]+ 442.25226 211.9
[M+K]+ 463.18160 204.0
[M+H-H2O]+ 407.21570 194.4
[M+HCOO]- 469.21664 211.3
[M+CH3COO]- 483.23229 210.0
[M+Na-2H]- 445.19311 201.6
[M]+ 424.21789 199.2
[M]- 424.21899 199.2
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