CID 452760

2'(2bunh)5',n6(4meotrityl)da

Structural Information

Molecular Formula
C54H54N6O5
SMILES
CCC(C)N[C@@H]1[C@H]([C@H](O[C@H]1N2C=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)O
InChI
InChI=1S/C54H54N6O5/c1-5-37(2)58-47-49(61)46(34-64-54(41-22-14-8-15-23-41,42-24-16-9-17-25-42)43-28-32-45(63-4)33-29-43)65-52(47)60-36-57-48-50(55-35-56-51(48)60)59-53(38-18-10-6-11-19-38,39-20-12-7-13-21-39)40-26-30-44(62-3)31-27-40/h6-33,35-37,46-47,49,52,58,61H,5,34H2,1-4H3,(H,55,56,59)/t37?,46-,47-,49+,52-/m1/s1
InChIKey
SZSVDJIFHQTNFR-GEVJJDOZSA-N
Compound name
(2R,3R,4R,5R)-4-(butan-2-ylamino)-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

866.4156 Da
Monoisotopic Mass

9.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 867.42288 271.5
[M+Na]+ 889.40482 267.3
[M-H]- 865.40832 288.2
[M+NH4]+ 884.44942 256.7
[M+K]+ 905.37876 263.8
[M+H-H2O]+ 849.41286 254.7
[M+HCOO]- 911.41380 277.5
[M+CH3COO]- 925.42945 270.3
[M+Na-2H]- 887.39027 270.3
[M]+ 866.41505 271.4
[M]- 866.41615 271.4
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.