CID 452757

2'bznh-5',n6(4meotrityl)da

Structural Information

Molecular Formula
C57H52N6O5
SMILES
COC1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)NC4=C5C(=NC=N4)N(C=N5)[C@H]6[C@@H]([C@H]([C@H](O6)COC(C7=CC=CC=C7)(C8=CC=CC=C8)C9=CC=C(C=C9)OC)O)NCC1=CC=CC=C1
InChI
InChI=1S/C57H52N6O5/c1-65-47-32-28-43(29-33-47)56(41-20-10-4-11-21-41,42-22-12-5-13-23-42)62-53-51-54(60-38-59-53)63(39-61-51)55-50(58-36-40-18-8-3-9-19-40)52(64)49(68-55)37-67-57(44-24-14-6-15-25-44,45-26-16-7-17-27-45)46-30-34-48(66-2)35-31-46/h3-35,38-39,49-50,52,55,58,64H,36-37H2,1-2H3,(H,59,60,62)/t49-,50-,52+,55-/m1/s1
InChIKey
AWNKCAVSWXGPAR-SCDAOGTMSA-N
Compound name
(2R,3R,4R,5R)-4-(benzylamino)-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-5-[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

900.3999 Da
Monoisotopic Mass

9.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 901.40718 265.8
[M+Na]+ 923.38912 261.5
[M-H]- 899.39262 283.8
[M+NH4]+ 918.43372 249.5
[M+K]+ 939.36306 257.6
[M+H-H2O]+ 883.39716 247.9
[M+HCOO]- 945.39810 272.0
[M+CH3COO]- 959.41375 264.3
[M+Na-2H]- 921.37457 266.1
[M]+ 900.39935 263.7
[M]- 900.40045 263.7
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.