CID 10318632

Chembl303273

Structural Information

Molecular Formula
C20H19N3O4S
SMILES
C1=CC=C(C=C1)C2C3=C(N(C(=O)NC3=O)COCCO)SC4=CC=CC=C4N2
InChI
InChI=1S/C20H19N3O4S/c24-10-11-27-12-23-19-16(18(25)22-20(23)26)17(13-6-2-1-3-7-13)21-14-8-4-5-9-15(14)28-19/h1-9,17,21,24H,10-12H2,(H,22,25,26)
InChIKey
JYKYOVXXJQSUJE-UHFFFAOYSA-N
Compound name
1-(2-hydroxyethoxymethyl)-5-phenyl-5,6-dihydropyrimido[4,5-b][1,5]benzothiazepine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

397.10962 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.11690 193.6
[M+Na]+ 420.09884 201.1
[M-H]- 396.10234 195.6
[M+NH4]+ 415.14344 200.7
[M+K]+ 436.07278 198.4
[M+H-H2O]+ 380.10688 184.8
[M+HCOO]- 442.10782 201.6
[M+CH3COO]- 456.12347 200.6
[M+Na-2H]- 418.08429 196.4
[M]+ 397.10907 192.3
[M]- 397.11017 192.3
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

No patent data available for this compound.