CID 135406419

Nsc635138

Structural Information

Molecular Formula
C17H22N6O6
SMILES
COC(=O)C1=C(C(=O)NC(=N1)N)CCCCCC2=C(N=C(NC2=O)N)C(=O)OC
InChI
InChI=1S/C17H22N6O6/c1-28-14(26)10-8(12(24)22-16(18)20-10)6-4-3-5-7-9-11(15(27)29-2)21-17(19)23-13(9)25/h3-7H2,1-2H3,(H3,18,20,22,24)(H3,19,21,23,25)
InChIKey
OAHZWUGPCQFNLZ-UHFFFAOYSA-N
Compound name
methyl 2-amino-5-[5-(2-amino-4-methoxycarbonyl-6-oxo-1H-pyrimidin-5-yl)pentyl]-6-oxo-1H-pyrimidine-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

406.1601 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.16738 195.7
[M+Na]+ 429.14932 203.3
[M-H]- 405.15282 195.0
[M+NH4]+ 424.19392 198.8
[M+K]+ 445.12326 198.4
[M+H-H2O]+ 389.15736 185.2
[M+HCOO]- 451.15830 211.2
[M+CH3COO]- 465.17395 225.6
[M+Na-2H]- 427.13477 194.3
[M]+ 406.15955 197.3
[M]- 406.16065 197.3
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.