CID 127007

Pyrizinostatin

Structural Information

Molecular Formula
C11H15N5O4
SMILES
CC(=O)CC12C(=NN(C(=O)N1)C)N(C(=O)N(C2=O)C)C
InChI
InChI=1S/C11H15N5O4/c1-6(17)5-11-7(13-16(4)9(19)12-11)14(2)10(20)15(3)8(11)18/h5H2,1-4H3,(H,12,19)
InChIKey
HUZNODILVCXFIG-UHFFFAOYSA-N
Compound name
2,6,8-trimethyl-4a-(2-oxopropyl)-4H-pyrimido[5,4-e][1,2,4]triazine-3,5,7-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

6
Patents

281.1124 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.11968 165.1
[M+Na]+ 304.10162 175.6
[M-H]- 280.10512 162.1
[M+NH4]+ 299.14622 177.1
[M+K]+ 320.07556 172.1
[M+H-H2O]+ 264.10966 157.4
[M+HCOO]- 326.11060 175.2
[M+CH3COO]- 340.12625 201.3
[M+Na-2H]- 302.08707 166.9
[M]+ 281.11185 164.7
[M]- 281.11295 164.7
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