CID 3073472

149246-40-2

Structural Information

Molecular Formula
C22H26Cl4N10O4
SMILES
C1COCCOCCN(CCOCCOCCN1C2=NC(=NC3=C2NC(=N3)Cl)Cl)C4=NC(=NC5=C4NC(=N5)Cl)Cl
InChI
InChI=1S/C22H26Cl4N10O4/c23-19-27-13-15(29-19)31-21(25)33-17(13)35-1-5-37-9-10-39-7-3-36(4-8-40-12-11-38-6-2-35)18-14-16(30-20(24)28-14)32-22(26)34-18/h1-12H2,(H,27,29,31,33)(H,28,30,32,34)
InChIKey
CDMZFVWNBWQQKX-UHFFFAOYSA-N
Compound name
7,16-bis(2,8-dichloro-7H-purin-6-yl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

634.08923 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 635.09651 217.5
[M+Na]+ 657.07845 232.1
[M+NH4]+ 652.12305 218.7
[M+K]+ 673.05239 230.7
[M-H]- 633.08195 222.4
[M+Na-2H]- 655.06390 219.5
[M]+ 634.08868 221.4
[M]- 634.08978 221.4
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.