CID 369635

Nsc641546

Structural Information

Molecular Formula
C42H48N6O14
SMILES
C1=CC=C(C=C1)COC(=O)NC(=O)C2=CN(C(=O)NC2=O)CCCOC(=O)CCCCCCCCC(=O)OCCCN3C=C(C(=O)NC3=O)C(=O)NC(=O)OCC4=CC=CC=C4
InChI
InChI=1S/C42H48N6O14/c49-33(59-23-13-21-47-25-31(35(51)43-39(47)55)37(53)45-41(57)61-27-29-15-7-5-8-16-29)19-11-3-1-2-4-12-20-34(50)60-24-14-22-48-26-32(36(52)44-40(48)56)38(54)46-42(58)62-28-30-17-9-6-10-18-30/h5-10,15-18,25-26H,1-4,11-14,19-24,27-28H2,(H,43,51,55)(H,44,52,56)(H,45,53,57)(H,46,54,58)
InChIKey
RRINSNBRMSZKCE-UHFFFAOYSA-N
Compound name
bis[3-[2,4-dioxo-5-(phenylmethoxycarbonylcarbamoyl)pyrimidin-1-yl]propyl] decanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

860.3229 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 861.33018 268.7
[M+Na]+ 883.31212 271.6
[M-H]- 859.31562 265.5
[M+NH4]+ 878.35672 269.0
[M+K]+ 899.28606 254.5
[M+H-H2O]+ 843.32016 246.2
[M+HCOO]- 905.32110 270.0
[M+CH3COO]- 919.33675 302.7
[M+Na-2H]- 881.29757 282.5
[M]+ 860.32235 291.6
[M]- 860.32345 291.6
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.