CID 334269

Nsc338693

Structural Information

Molecular Formula
C20H28N6O6
SMILES
CCOC(=O)C1=CN=C(NC1=O)NCCCCCCNC2=NC=C(C(=O)N2)C(=O)OCC
InChI
InChI=1S/C20H28N6O6/c1-3-31-17(29)13-11-23-19(25-15(13)27)21-9-7-5-6-8-10-22-20-24-12-14(16(28)26-20)18(30)32-4-2/h11-12H,3-10H2,1-2H3,(H2,21,23,25,27)(H2,22,24,26,28)
InChIKey
SENHADHVQLIAAQ-UHFFFAOYSA-N
Compound name
ethyl 2-[6-[(5-ethoxycarbonyl-6-oxo-1H-pyrimidin-2-yl)amino]hexylamino]-6-oxo-1H-pyrimidine-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

448.20703 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.21431 204.5
[M+Na]+ 471.19625 208.8
[M-H]- 447.19975 203.3
[M+NH4]+ 466.24085 205.7
[M+K]+ 487.17019 203.9
[M+H-H2O]+ 431.20429 192.7
[M+HCOO]- 493.20523 220.3
[M+CH3COO]- 507.22088 232.1
[M+Na-2H]- 469.18170 205.6
[M]+ 448.20648 208.2
[M]- 448.20758 208.2
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.