CID 3073475

149246-43-5

Structural Information

Molecular Formula
C22H28Cl2N10O3
SMILES
CN1C2=C(N=CN=C2N3CCOCCN(CCOCCOCC3)C4=NC=NC5=C4N(C(=N5)Cl)C)N=C1Cl
InChI
InChI=1S/C22H28Cl2N10O3/c1-31-15-17(29-21(31)23)25-13-27-19(15)33-3-7-35-8-4-34(6-10-37-12-11-36-9-5-33)20-16-18(26-14-28-20)30-22(24)32(16)2/h13-14H,3-12H2,1-2H3
InChIKey
PIQAZKUPFNAWSS-UHFFFAOYSA-N
Compound name
7,13-bis(8-chloro-7-methylpurin-6-yl)-1,4,10-trioxa-7,13-diazacyclopentadecane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

550.1723 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 551.17958 213.9
[M+Na]+ 573.16152 230.4
[M+NH4]+ 568.20612 216.1
[M+K]+ 589.13546 228.8
[M-H]- 549.16502 219.3
[M+Na-2H]- 571.14697 217.6
[M]+ 550.17175 218.0
[M]- 550.17285 218.0
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.