CID 10249006

Chembl68530

Structural Information

Molecular Formula
C16H15N3O6S
SMILES
CC(=O)OCCOCN1C2=C(C(=O)NC3=CC=CC=C3S2)C(=O)NC1=O
InChI
InChI=1S/C16H15N3O6S/c1-9(20)25-7-6-24-8-19-15-12(14(22)18-16(19)23)13(21)17-10-4-2-3-5-11(10)26-15/h2-5H,6-8H2,1H3,(H,17,21)(H,18,22,23)
InChIKey
CTVHWPNAHQEOOV-UHFFFAOYSA-N
Compound name
2-[(2,4,5-trioxo-6H-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

377.06815 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.07543 182.1
[M+Na]+ 400.05737 189.8
[M-H]- 376.06087 182.7
[M+NH4]+ 395.10197 190.7
[M+K]+ 416.03131 190.0
[M+H-H2O]+ 360.06541 174.1
[M+HCOO]- 422.06635 191.2
[M+CH3COO]- 436.08200 211.4
[M+Na-2H]- 398.04282 184.4
[M]+ 377.06760 184.4
[M]- 377.06870 184.4
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.