CID 452752

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

Structural Information

Molecular Formula
C54H54N6O5
SMILES
CCN(CC)[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/c1-5-59(6-2)48-46(35-64-54(41-23-15-9-16-24-41,42-25-17-10-18-26-42)43-29-33-45(63-4)34-30-43)65-52(49(48)61)60-37-57-47-50(55-36-56-51(47)60)58-53(38-19-11-7-12-20-38,39-21-13-8-14-22-39)40-27-31-44(62-3)32-28-40/h7-34,36-37,46,48-49,52,61H,5-6,35H2,1-4H3,(H,55,56,58)/t46-,48-,49+,52-/m1/s1
InChIKey
ZRPUJWDENFDBFP-JKGXBWLBSA-N
Compound name
(2R,3S,4S,5S)-4-(diethylamino)-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

9.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 867.42288 274.8
[M+Na]+ 889.40482 271.1
[M-H]- 865.40832 292.5
[M+NH4]+ 884.44942 260.5
[M+K]+ 905.37876 267.9
[M+H-H2O]+ 849.41286 257.4
[M+HCOO]- 911.41380 281.9
[M+CH3COO]- 925.42945 273.9
[M+Na-2H]- 887.39027 273.3
[M]+ 866.41505 275.9
[M]- 866.41615 275.9
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.