CID 10365914

Chembl66758

Structural Information

Molecular Formula
C22H21N3O5S
SMILES
CC(=O)OCCOCN1C2=C(C(NC3=CC=CC=C3S2)C4=CC=CC=C4)C(=O)NC1=O
InChI
InChI=1S/C22H21N3O5S/c1-14(26)30-12-11-29-13-25-21-18(20(27)24-22(25)28)19(15-7-3-2-4-8-15)23-16-9-5-6-10-17(16)31-21/h2-10,19,23H,11-13H2,1H3,(H,24,27,28)
InChIKey
WPTNYBPUBUSYGK-UHFFFAOYSA-N
Compound name
2-[(2,4-dioxo-5-phenyl-5,6-dihydropyrimido[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

439.12018 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.12746 203.3
[M+Na]+ 462.10940 209.9
[M-H]- 438.11290 206.3
[M+NH4]+ 457.15400 209.1
[M+K]+ 478.08334 208.5
[M+H-H2O]+ 422.11744 193.9
[M+HCOO]- 484.11838 211.4
[M+CH3COO]- 498.13403 209.8
[M+Na-2H]- 460.09485 204.9
[M]+ 439.11963 204.2
[M]- 439.12073 204.2
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.