CID 389530

Nsc685827

Structural Information

Molecular Formula
C24H23ClN4O3
SMILES
CC1=CC=C(C=C1)OCC2C(CC(O2)N3C=NC4=C3N=CN=C4Cl)OC5=CC=C(C=C5)C
InChI
InChI=1S/C24H23ClN4O3/c1-15-3-7-17(8-4-15)30-12-20-19(31-18-9-5-16(2)6-10-18)11-21(32-20)29-14-28-22-23(25)26-13-27-24(22)29/h3-10,13-14,19-21H,11-12H2,1-2H3
InChIKey
PKEBFWDTGKVWKA-UHFFFAOYSA-N
Compound name
6-chloro-9-[4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]purine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

450.14587 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.15315 208.2
[M+Na]+ 473.13509 218.4
[M-H]- 449.13859 218.1
[M+NH4]+ 468.17969 215.4
[M+K]+ 489.10903 212.2
[M+H-H2O]+ 433.14313 195.9
[M+HCOO]- 495.14407 220.5
[M+CH3COO]- 509.15972 217.2
[M+Na-2H]- 471.12054 205.9
[M]+ 450.14532 215.2
[M]- 450.14642 215.2
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.