CID 452749

3'tbunh-5',n6(4meotrityl)da

Structural Information

Molecular Formula
C54H54N6O5
SMILES
CC(C)(C)N[C@@H]1[C@H](O[C@H]([C@H]1O)N2C=NC3=C(N=CN=C32)NC(C4=CC=CC=C4)(C5=CC=CC=C5)C6=CC=C(C=C6)OC)COC(C7=CC=CC=C7)(C8=CC=CC=C8)C9=CC=C(C=C9)OC
InChI
InChI=1S/C54H54N6O5/c1-52(2,3)58-46-45(34-64-54(40-22-14-8-15-23-40,41-24-16-9-17-25-41)42-28-32-44(63-5)33-29-42)65-51(48(46)61)60-36-57-47-49(55-35-56-50(47)60)59-53(37-18-10-6-11-19-37,38-20-12-7-13-21-38)39-26-30-43(62-4)31-27-39/h6-33,35-36,45-46,48,51,58,61H,34H2,1-5H3,(H,55,56,59)/t45-,46-,48+,51-/m1/s1
InChIKey
PIJKSHNWZDTRKM-SFJFQMGESA-N
Compound name
(2R,3S,4S,5S)-4-(tert-butylamino)-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-2-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]oxolan-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

866.4156 Da
Monoisotopic Mass

9.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 867.42288 272.3
[M+Na]+ 889.40482 268.9
[M-H]- 865.40832 289.3
[M+NH4]+ 884.44942 257.9
[M+K]+ 905.37876 265.8
[M+H-H2O]+ 849.41286 255.9
[M+HCOO]- 911.41380 277.7
[M+CH3COO]- 925.42945 271.4
[M+Na-2H]- 887.39027 273.5
[M]+ 866.41505 272.1
[M]- 866.41615 272.1
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.