CID 10474728

Chembl67095

Structural Information

Molecular Formula
C17H19N3O5S
SMILES
CC(=O)OCCOCN1C2=C(CN(C3=CC=CC=C3S2)C)C(=O)NC1=O
InChI
InChI=1S/C17H19N3O5S/c1-11(21)25-8-7-24-10-20-16-12(15(22)18-17(20)23)9-19(2)13-5-3-4-6-14(13)26-16/h3-6H,7-10H2,1-2H3,(H,18,22,23)
InChIKey
AJTDSFSYJULGIW-UHFFFAOYSA-N
Compound name
2-[(6-methyl-2,4-dioxo-5H-pyrimido[4,5-b][1,5]benzothiazepin-1-yl)methoxy]ethyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

377.10455 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.11183 183.9
[M+Na]+ 400.09377 191.7
[M-H]- 376.09727 185.6
[M+NH4]+ 395.13837 193.4
[M+K]+ 416.06771 192.1
[M+H-H2O]+ 360.10181 175.5
[M+HCOO]- 422.10275 193.8
[M+CH3COO]- 436.11840 214.6
[M+Na-2H]- 398.07922 185.9
[M]+ 377.10400 187.4
[M]- 377.10510 187.4
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

No patent data available for this compound.