CID 369674

Nsc641695

Structural Information

Molecular Formula
C44H52N6O14
SMILES
CN1C(=O)C(=CN(C1=O)CCCOC(=O)CCCCCCCCC(=O)OCCCN2C=C(C(=O)N(C2=O)C)C(=O)NC(=O)OCC3=CC=CC=C3)C(=O)NC(=O)OCC4=CC=CC=C4
InChI
InChI=1S/C44H52N6O14/c1-47-39(55)33(37(53)45-41(57)63-29-31-17-9-7-10-18-31)27-49(43(47)59)23-15-25-61-35(51)21-13-5-3-4-6-14-22-36(52)62-26-16-24-50-28-34(40(56)48(2)44(50)60)38(54)46-42(58)64-30-32-19-11-8-12-20-32/h7-12,17-20,27-28H,3-6,13-16,21-26,29-30H2,1-2H3,(H,45,53,57)(H,46,54,58)
InChIKey
UIGVDQVHCPJVKR-UHFFFAOYSA-N
Compound name
bis[3-[3-methyl-2,4-dioxo-5-(phenylmethoxycarbonylcarbamoyl)pyrimidin-1-yl]propyl] decanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

888.3541 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 889.36138 277.2
[M+Na]+ 911.34332 281.0
[M-H]- 887.34682 274.9
[M+NH4]+ 906.38792 277.9
[M+K]+ 927.31726 261.5
[M+H-H2O]+ 871.35136 255.6
[M+HCOO]- 933.35230 278.8
[M+CH3COO]- 947.36795 313.1
[M+Na-2H]- 909.32877 291.9
[M]+ 888.35355 301.5
[M]- 888.35465 301.5
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.