CID 3073471

149246-39-9

Structural Information

Molecular Formula
C20H22Cl4N10O3
SMILES
C1COCCN(CCOCCOCCN1C2=NC(=NC3=C2NC(=N3)Cl)Cl)C4=NC(=NC5=C4NC(=N5)Cl)Cl
InChI
InChI=1S/C20H22Cl4N10O3/c21-17-25-11-13(27-17)29-19(23)31-15(11)33-1-5-35-6-2-34(4-8-37-10-9-36-7-3-33)16-12-14(28-18(22)26-12)30-20(24)32-16/h1-10H2,(H,25,27,29,31)(H,26,28,30,32)
InChIKey
LYLDCKZGIIHHIX-UHFFFAOYSA-N
Compound name
7,13-bis(2,8-dichloro-7H-purin-6-yl)-1,4,10-trioxa-7,13-diazacyclopentadecane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

590.06305 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 591.07033 212.0
[M+Na]+ 613.05227 227.3
[M+NH4]+ 608.09687 213.9
[M+K]+ 629.02621 225.0
[M-H]- 589.05577 215.6
[M+Na-2H]- 611.03772 214.7
[M]+ 590.06250 215.7
[M]- 590.06360 215.7
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.