CID 452747

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

Structural Information

Molecular Formula
C54H54N6O5
SMILES
CCCCN[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/c1-4-5-34-55-47-46(35-64-54(41-22-14-8-15-23-41,42-24-16-9-17-25-42)43-28-32-45(63-3)33-29-43)65-52(49(47)61)60-37-58-48-50(56-36-57-51(48)60)59-53(38-18-10-6-11-19-38,39-20-12-7-13-21-39)40-26-30-44(62-2)31-27-40/h6-33,36-37,46-47,49,52,55,61H,4-5,34-35H2,1-3H3,(H,56,57,59)/t46-,47-,49+,52-/m1/s1
InChIKey
JHXMZCFCDRQRMF-OMWPHUTCSA-N
Compound name
(2R,3S,4S,5S)-4-(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

9.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 867.42288 272.9
[M+Na]+ 889.40482 269.2
[M-H]- 865.40832 289.5
[M+NH4]+ 884.44942 258.2
[M+K]+ 905.37876 264.9
[M+H-H2O]+ 849.41286 255.7
[M+HCOO]- 911.41380 279.7
[M+CH3COO]- 925.42945 271.7
[M+Na-2H]- 887.39027 272.2
[M]+ 866.41505 273.1
[M]- 866.41615 273.1
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.