CID 155589463

Gtpl13228

Structural Information

Molecular Formula
C25H32N2O3S
SMILES
COC1=CC2=C(C=C1)[S@](=O)CCN(C2)C(=O)CCN3CCC(CC3)CC4=CC=CC=C4
InChI
InChI=1S/C25H32N2O3S/c1-30-23-7-8-24-22(18-23)19-27(15-16-31(24)29)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/t31-/m1/s1
InChIKey
QBFZESIJRBFQRK-WJOKGBTCSA-N
Compound name
3-(4-benzylpiperidin-1-yl)-1-[(1R)-7-methoxy-1-oxo-3,5-dihydro-2H-1lambda4,4-benzothiazepin-4-yl]propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

440.21338 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.22066 207.8
[M+Na]+ 463.20260 218.2
[M+NH4]+ 458.24720 214.0
[M+K]+ 479.17654 209.4
[M-H]- 439.20610 212.3
[M+Na-2H]- 461.18805 212.9
[M]+ 440.21283 211.0
[M]- 440.21393 211.0
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