CID 158945

86408-44-8

Structural Information

Molecular Formula
C19H22N2O3S
SMILES
CNCCN1C2=CC=CC=C2S[C@H]([C@H](C1=O)O)C3=CC=C(C=C3)OC
InChI
InChI=1S/C19H22N2O3S/c1-20-11-12-21-15-5-3-4-6-16(15)25-18(17(22)19(21)23)13-7-9-14(24-2)10-8-13/h3-10,17-18,20,22H,11-12H2,1-2H3/t17-,18+/m1/s1
InChIKey
HNXJRKQNTGIDDU-MSOLQXFVSA-N
Compound name
(2S,3S)-3-hydroxy-2-(4-methoxyphenyl)-5-[2-(methylamino)ethyl]-2,3-dihydro-1,5-benzothiazepin-4-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

17
Patents

358.1351 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.14238 184.3
[M+Na]+ 381.12432 194.8
[M+NH4]+ 376.16892 190.9
[M+K]+ 397.09826 187.1
[M-H]- 357.12782 187.9
[M+Na-2H]- 379.10977 189.3
[M]+ 358.13455 187.2
[M]- 358.13565 187.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe