CID 54683445

Schembl4315379

Structural Information

Molecular Formula
C21H21N3O3S
SMILES
C1CN(C(=O)C2=C(C(=O)C(=CN21)C3=NC=CS3)O)CCCCC4=CC=CC=C4
InChI
InChI=1S/C21H21N3O3S/c25-18-16(20-22-9-13-28-20)14-24-12-11-23(21(27)17(24)19(18)26)10-5-4-8-15-6-2-1-3-7-15/h1-3,6-7,9,13-14,26H,4-5,8,10-12H2
InChIKey
XUKSFXJVIKEJTI-UHFFFAOYSA-N
Compound name
9-hydroxy-2-(4-phenylbutyl)-7-(1,3-thiazol-2-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

395.13037 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.13765 193.7
[M+Na]+ 418.11959 202.4
[M-H]- 394.12309 199.3
[M+NH4]+ 413.16419 203.5
[M+K]+ 434.09353 194.9
[M+H-H2O]+ 378.12763 184.1
[M+HCOO]- 440.12857 205.4
[M+CH3COO]- 454.14422 202.4
[M+Na-2H]- 416.10504 192.3
[M]+ 395.12982 196.2
[M]- 395.13092 196.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe