CID 11110671

87447-47-0

Structural Information

Molecular Formula
C18H17NO4S
SMILES
CC(=O)O[C@@H]1[C@@H](SC2=CC=CC=C2NC1=O)C3=CC=C(C=C3)OC
InChI
InChI=1S/C18H17NO4S/c1-11(20)23-16-17(12-7-9-13(22-2)10-8-12)24-15-6-4-3-5-14(15)19-18(16)21/h3-10,16-17H,1-2H3,(H,19,21)/t16-,17+/m1/s1
InChIKey
WKLRIRQZTCFCSE-SJORKVTESA-N
Compound name
[(2S,3S)-2-(4-methoxyphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

343.08783 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.09511 177.6
[M+Na]+ 366.07705 188.4
[M+NH4]+ 361.12165 184.0
[M+K]+ 382.05099 181.7
[M-H]- 342.08055 180.1
[M+Na-2H]- 364.06250 182.6
[M]+ 343.08728 180.3
[M]- 343.08838 180.3
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