CID 3040271

51920-69-5

Structural Information

Molecular Formula
C25H27N7O6
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(CN(C)CCOC(=O)C3=CC=NC=C3)OC(=O)C4=CC=NC=C4
InChI
InChI=1S/C25H27N7O6/c1-29(12-13-37-23(34)17-4-8-26-9-5-17)14-19(38-24(35)18-6-10-27-11-7-18)15-32-16-28-21-20(32)22(33)31(3)25(36)30(21)2/h4-11,16,19H,12-15H2,1-3H3
InChIKey
OATHBXHOFCAEDJ-UHFFFAOYSA-N
Compound name
2-[[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-(pyridine-4-carbonyloxy)propyl]-methylamino]ethyl pyridine-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

521.2023 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 522.20958 216.5
[M+Na]+ 544.19152 229.1
[M+NH4]+ 539.23612 217.2
[M+K]+ 560.16546 227.7
[M-H]- 520.19502 217.4
[M+Na-2H]- 542.17697 222.3
[M]+ 521.20175 218.1
[M]- 521.20285 218.1
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.