CID 54681838

Schembl2895968

Structural Information

Molecular Formula
C20H20N4O4
SMILES
CC(C)N1C(=O)C(=C2C(=O)N(CCN2C1=O)CC3=CC4=CC=CC=C4C=N3)O
InChI
InChI=1S/C20H20N4O4/c1-12(2)24-19(27)17(25)16-18(26)22(7-8-23(16)20(24)28)11-15-9-13-5-3-4-6-14(13)10-21-15/h3-6,9-10,12,25H,7-8,11H2,1-2H3
InChIKey
ZYFRZVBLVFHWEX-UHFFFAOYSA-N
Compound name
9-hydroxy-2-(isoquinolin-3-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

380.14847 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.15575 193.3
[M+Na]+ 403.13769 203.4
[M-H]- 379.14119 195.6
[M+NH4]+ 398.18229 200.9
[M+K]+ 419.11163 196.8
[M+H-H2O]+ 363.14573 181.8
[M+HCOO]- 425.14667 204.8
[M+CH3COO]- 439.16232 201.5
[M+Na-2H]- 401.12314 195.6
[M]+ 380.14792 194.6
[M]- 380.14902 194.6
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