CID 131339

Sun 8399

Structural Information

Molecular Formula
C21H25N5O3
SMILES
C1CN(CCN1CCCCN2C(=O)COC3=CC=CC=C3C2=O)C4=NC=CC=N4
InChI
InChI=1S/C21H25N5O3/c27-19-16-29-18-7-2-1-6-17(18)20(28)26(19)11-4-3-10-24-12-14-25(15-13-24)21-22-8-5-9-23-21/h1-2,5-9H,3-4,10-16H2
InChIKey
ITTHDTFPCPHJOU-UHFFFAOYSA-N
Compound name
4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,4-benzoxazepine-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

38
Patents

395.19574 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.20302 199.2
[M+Na]+ 418.18496 203.9
[M-H]- 394.18846 203.2
[M+NH4]+ 413.22956 201.9
[M+K]+ 434.15890 202.5
[M+H-H2O]+ 378.19300 184.0
[M+HCOO]- 440.19394 207.9
[M+CH3COO]- 454.20959 204.9
[M+Na-2H]- 416.17041 200.4
[M]+ 395.19519 193.8
[M]- 395.19629 193.8
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

patents stripe