CID 3048760

63978-60-9

Structural Information

Molecular Formula
C25H38N10O8
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N(CCO)CCO)CCCN3C4=C(N=C3N(CCO)CCO)N(C(=O)N(C4=O)C)C
InChI
InChI=1S/C25H38N10O8/c1-28-18-16(20(40)30(3)24(28)42)34(22(26-18)32(8-12-36)9-13-37)6-5-7-35-17-19(29(2)25(43)31(4)21(17)41)27-23(35)33(10-14-38)11-15-39/h36-39H,5-15H2,1-4H3
InChIKey
SHMIBSKUQNMEDY-UHFFFAOYSA-N
Compound name
8-[bis(2-hydroxyethyl)amino]-7-[3-[8-[bis(2-hydroxyethyl)amino]-1,3-dimethyl-2,6-dioxopurin-7-yl]propyl]-1,3-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

606.2874 Da
Monoisotopic Mass

-2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 607.29468 245.8
[M+Na]+ 629.27662 244.2
[M+NH4]+ 624.32122 240.9
[M+K]+ 645.25056 241.0
[M-H]- 605.28012 235.8
[M+Na-2H]- 627.26207 242.0
[M]+ 606.28685 239.1
[M]- 606.28795 239.1
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.