CID 469071

7,7'-{methylenebis[(4-nitro-2,1-phenylene)oxyethane-2,1-diyl]}bis(1,3-dimethyl-3,7-dihydro-1h-purine-2,6-dione)

Structural Information

Molecular Formula
C31H30N10O10
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCOC3=C(C=C(C=C3)[N+](=O)[O-])CC4=C(C=CC(=C4)[N+](=O)[O-])OCCN5C=NC6=C5C(=O)N(C(=O)N6C)C
InChI
InChI=1S/C31H30N10O10/c1-34-26-24(28(42)36(3)30(34)44)38(16-32-26)9-11-50-22-7-5-20(40(46)47)14-18(22)13-19-15-21(41(48)49)6-8-23(19)51-12-10-39-17-33-27-25(39)29(43)37(4)31(45)35(27)2/h5-8,14-17H,9-13H2,1-4H3
InChIKey
KOLNKOSDHCTOQV-UHFFFAOYSA-N
Compound name
7-[2-[2-[[2-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethoxy]-5-nitrophenyl]methyl]-4-nitrophenoxy]ethyl]-1,3-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

702.21466 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 703.22194 220.4
[M+Na]+ 725.20388 230.1
[M-H]- 701.20738 216.8
[M+NH4]+ 720.24848 224.8
[M+K]+ 741.17782 216.4
[M+H-H2O]+ 685.21192 207.5
[M+HCOO]- 747.21286 226.7
[M+CH3COO]- 761.22851 266.7
[M+Na-2H]- 723.18933 233.1
[M]+ 702.21411 265.9
[M]- 702.21521 265.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.