CID 496328

Nsc685833

Structural Information

Molecular Formula
C24H22Cl2N4O3
SMILES
CC1=CC=C(C=C1)OC[C@H]2[C@@H](C[C@H](O2)N3C=NC4=C3C(=NC(=N4)Cl)Cl)OC5=CC=C(C=C5)C
InChI
InChI=1S/C24H22Cl2N4O3/c1-14-3-7-16(8-4-14)31-12-19-18(32-17-9-5-15(2)6-10-17)11-20(33-19)30-13-27-23-21(30)22(25)28-24(26)29-23/h3-10,13,18-20H,11-12H2,1-2H3/t18-,19+,20+/m1/s1
InChIKey
BVFHGAPJCPMNRY-AABGKKOBSA-N
Compound name
2,6-dichloro-7-[(2S,4R,5S)-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

484.1069 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 485.11418 215.2
[M+Na]+ 507.09612 226.4
[M-H]- 483.09962 224.5
[M+NH4]+ 502.14072 221.8
[M+K]+ 523.07006 219.7
[M+H-H2O]+ 467.10416 202.9
[M+HCOO]- 529.10510 222.2
[M+CH3COO]- 543.12075 223.5
[M+Na-2H]- 505.08157 211.3
[M]+ 484.10635 223.8
[M]- 484.10745 223.8
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.