CID 54692328

Schembl2894894

Structural Information

Molecular Formula
C21H21N3O4
SMILES
CC(C)N1C(=O)C(=C2C(=O)N(CCN2C1=O)CC3=CC=CC4=CC=CC=C43)O
InChI
InChI=1S/C21H21N3O4/c1-13(2)24-20(27)18(25)17-19(26)22(10-11-23(17)21(24)28)12-15-8-5-7-14-6-3-4-9-16(14)15/h3-9,13,25H,10-12H2,1-2H3
InChIKey
QQHRVCZFZLCKOZ-UHFFFAOYSA-N
Compound name
9-hydroxy-2-(naphthalen-1-ylmethyl)-7-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

379.1532 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.16048 191.9
[M+Na]+ 402.14242 201.5
[M-H]- 378.14592 195.4
[M+NH4]+ 397.18702 201.0
[M+K]+ 418.11636 195.2
[M+H-H2O]+ 362.15046 181.0
[M+HCOO]- 424.15140 204.5
[M+CH3COO]- 438.16705 200.6
[M+Na-2H]- 400.12787 193.7
[M]+ 379.15265 193.1
[M]- 379.15375 193.1
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