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
3
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 184.4
[M+Na]+ 381.12432 189.4
[M-H]- 357.12782 190.0
[M+NH4]+ 376.16892 195.8
[M+K]+ 397.09826 189.5
[M+H-H2O]+ 341.13236 176.7
[M+HCOO]- 403.13330 197.4
[M+CH3COO]- 417.14895 215.2
[M+Na-2H]- 379.10977 184.8
[M]+ 358.13455 183.5
[M]- 358.13565 183.5
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