CID 362009

Nsc625513

Structural Information

Molecular Formula
C32H44N6O14
SMILES
CCOC(=O)NC(=O)C1=CN(C(=O)NC1=O)CCCOC(=O)CCCCCCCCC(=O)OCCCN2C=C(C(=O)NC2=O)C(=O)NC(=O)OCC
InChI
InChI=1S/C32H44N6O14/c1-3-49-31(47)35-27(43)21-19-37(29(45)33-25(21)41)15-11-17-51-23(39)13-9-7-5-6-8-10-14-24(40)52-18-12-16-38-20-22(26(42)34-30(38)46)28(44)36-32(48)50-4-2/h19-20H,3-18H2,1-2H3,(H,33,41,45)(H,34,42,46)(H,35,43,47)(H,36,44,48)
InChIKey
SEPIVMDQMBNFMD-UHFFFAOYSA-N
Compound name
bis[3-[5-(ethoxycarbonylcarbamoyl)-2,4-dioxopyrimidin-1-yl]propyl] decanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

736.29156 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 737.29884 250.1
[M+Na]+ 759.28078 250.1
[M-H]- 735.28428 244.4
[M+NH4]+ 754.32538 270.3
[M+K]+ 775.25472 234.7
[M+H-H2O]+ 719.28882 230.2
[M+HCOO]- 781.28976 263.7
[M+CH3COO]- 795.30541 283.0
[M+Na-2H]- 757.26623 263.0
[M]+ 736.29101 263.7
[M]- 736.29211 263.7
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.