CID 65989

Siratiazem

Structural Information

Molecular Formula
C24H30N2O4S
SMILES
CC(C)N(C)CCN1C2=CC=CC=C2S[C@H]([C@H](C1=O)OC(=O)C)C3=CC=C(C=C3)OC
InChI
InChI=1S/C24H30N2O4S/c1-16(2)25(4)14-15-26-20-8-6-7-9-21(20)31-23(22(24(26)28)30-17(3)27)18-10-12-19(29-5)13-11-18/h6-13,16,22-23H,14-15H2,1-5H3/t22-,23+/m1/s1
InChIKey
VVZILLNNYUUOIY-PKTZIBPZSA-N
Compound name
[(2S,3S)-2-(4-methoxyphenyl)-5-[2-[methyl(propan-2-yl)amino]ethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

51
Patents

442.19263 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.19991 204.9
[M+Na]+ 465.18185 213.9
[M+NH4]+ 460.22645 210.2
[M+K]+ 481.15579 207.5
[M-H]- 441.18535 207.9
[M+Na-2H]- 463.16730 208.6
[M]+ 442.19208 207.4
[M]- 442.19318 207.4
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