CID 334259

Nsc338683

Structural Information

Molecular Formula
C17H22N6O6
SMILES
CCOC(=O)C1=CN=C(NC1=O)NCCCNC2=NC=C(C(=O)N2)C(=O)OCC
InChI
InChI=1S/C17H22N6O6/c1-3-28-14(26)10-8-20-16(22-12(10)24)18-6-5-7-19-17-21-9-11(13(25)23-17)15(27)29-4-2/h8-9H,3-7H2,1-2H3,(H2,18,20,22,24)(H2,19,21,23,25)
InChIKey
YJJPGRNCMKXWFF-UHFFFAOYSA-N
Compound name
ethyl 2-[3-[(5-ethoxycarbonyl-6-oxo-1H-pyrimidin-2-yl)amino]propylamino]-6-oxo-1H-pyrimidine-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

406.1601 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.16738 192.4
[M+Na]+ 429.14932 198.1
[M-H]- 405.15282 191.7
[M+NH4]+ 424.19392 195.4
[M+K]+ 445.12326 193.7
[M+H-H2O]+ 389.15736 181.1
[M+HCOO]- 451.15830 209.2
[M+CH3COO]- 465.17395 223.4
[M+Na-2H]- 427.13477 194.8
[M]+ 406.15955 195.0
[M]- 406.16065 195.0
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

No patent data available for this compound.