CID 9841699

2164u90

Structural Information

Molecular Formula
C21H27NO2S
SMILES
CCCC[C@@]1(CS(=O)(=O)C2=CC=CC=C2[C@H](N1)C3=CC=CC=C3)CC
InChI
InChI=1S/C21H27NO2S/c1-3-5-15-21(4-2)16-25(23,24)19-14-10-9-13-18(19)20(22-21)17-11-7-6-8-12-17/h6-14,20,22H,3-5,15-16H2,1-2H3/t20-,21-/m1/s1
InChIKey
RUWCWTXHTOBJIA-NHCUHLMSSA-N
Compound name
(3R,5R)-3-butyl-3-ethyl-5-phenyl-4,5-dihydro-2H-1lambda6,4-benzothiazepine 1,1-dioxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

100
Patents

357.17624 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.18352 185.6
[M+Na]+ 380.16546 191.4
[M-H]- 356.16896 190.8
[M+NH4]+ 375.21006 200.7
[M+K]+ 396.13940 188.8
[M+H-H2O]+ 340.17350 178.2
[M+HCOO]- 402.17444 197.0
[M+CH3COO]- 416.19009 194.2
[M+Na-2H]- 378.15091 187.7
[M]+ 357.17569 183.9
[M]- 357.17679 183.9
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