CID 452753

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

Structural Information

Molecular Formula
C58H62N6O5
SMILES
CCCCN(CCCC)[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/C58H62N6O5/c1-5-7-37-63(38-8-6-2)52-50(39-68-58(45-25-17-11-18-26-45,46-27-19-12-20-28-46)47-31-35-49(67-4)36-32-47)69-56(53(52)65)64-41-61-51-54(59-40-60-55(51)64)62-57(42-21-13-9-14-22-42,43-23-15-10-16-24-43)44-29-33-48(66-3)34-30-44/h9-36,40-41,50,52-53,56,65H,5-8,37-39H2,1-4H3,(H,59,60,62)/t50-,52-,53+,56-/m1/s1
InChIKey
XFFHIVTVTPXQRW-WULCZDGASA-N
Compound name
(2R,3S,4S,5S)-4-(dibutylamino)-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

922.47815 Da
Monoisotopic Mass

11.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 923.48543 286.5
[M+Na]+ 945.46737 280.8
[M-H]- 921.47087 303.3
[M+NH4]+ 940.51197 270.0
[M+K]+ 961.44131 277.4
[M+H-H2O]+ 905.47541 268.4
[M+HCOO]- 967.47635 292.3
[M+CH3COO]- 981.49200 284.0
[M+Na-2H]- 943.45282 283.5
[M]+ 922.47760 288.3
[M]- 922.47870 288.3
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.