CID 370274

Nsc643052

Structural Information

Molecular Formula
C28H38N8O12
SMILES
C1=C(C(=O)NC(=O)N1)C(=O)NC(=O)NCCCOC(=O)CCCCCCCCC(=O)OCCCNC(=O)NC(=O)C2=CNC(=O)NC2=O
InChI
InChI=1S/C28H38N8O12/c37-19(47-13-7-11-29-25(43)33-21(39)17-15-31-27(45)35-23(17)41)9-5-3-1-2-4-6-10-20(38)48-14-8-12-30-26(44)34-22(40)18-16-32-28(46)36-24(18)42/h15-16H,1-14H2,(H2,29,33,39,43)(H2,30,34,40,44)(H2,31,35,41,45)(H2,32,36,42,46)
InChIKey
GBHWIVIPFIMNBW-UHFFFAOYSA-N
Compound name
bis[3-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)carbamoylamino]propyl] decanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

678.2609 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 679.26818 239.5
[M+Na]+ 701.25012 238.1
[M-H]- 677.25362 232.3
[M+NH4]+ 696.29472 237.8
[M+K]+ 717.22406 228.2
[M+H-H2O]+ 661.25816 218.3
[M+HCOO]- 723.25910 239.3
[M+CH3COO]- 737.27475 273.8
[M+Na-2H]- 699.23557 255.2
[M]+ 678.26035 255.4
[M]- 678.26145 255.4
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.