CID 9823277

264w94

Structural Information

Molecular Formula
C23H31NO4S
SMILES
CCCC[C@@]1(CS(=O)(=O)C2=CC(=C(C=C2[C@H](N1)C3=CC=CC=C3)OC)OC)CC
InChI
InChI=1S/C23H31NO4S/c1-5-7-13-23(6-2)16-29(25,26)21-15-20(28-4)19(27-3)14-18(21)22(24-23)17-11-9-8-10-12-17/h8-12,14-15,22,24H,5-7,13,16H2,1-4H3/t22-,23-/m1/s1
InChIKey
CKFWDLFFXXVSBJ-DHIUTWEWSA-N
Compound name
(3R,5R)-3-butyl-3-ethyl-7,8-dimethoxy-5-phenyl-4,5-dihydro-2H-1lambda6,4-benzothiazepine 1,1-dioxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

238
Patents

417.1974 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.20468 194.9
[M+Na]+ 440.18662 205.5
[M+NH4]+ 435.23122 203.1
[M+K]+ 456.16056 194.3
[M-H]- 416.19012 197.3
[M+Na-2H]- 438.17207 202.1
[M]+ 417.19685 197.9
[M]- 417.19795 197.9
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