CID 452755

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

Structural Information

Molecular Formula
C55H54N6O5
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)N1CCCCC1
InChI
InChI=1S/C55H54N6O5/c1-63-45-30-26-41(27-31-45)54(39-18-8-3-9-19-39,40-20-10-4-11-21-40)59-51-48-52(57-37-56-51)61(38-58-48)53-49(60-34-16-7-17-35-60)50(62)47(66-53)36-65-55(42-22-12-5-13-23-42,43-24-14-6-15-25-43)44-28-32-46(64-2)33-29-44/h3-6,8-15,18-33,37-38,47,49-50,53,62H,7,16-17,34-36H2,1-2H3,(H,56,57,59)/t47-,49-,50+,53-/m1/s1
InChIKey
FEGWEYMOQAOTJZ-HXLPTZKYSA-N
Compound name
(2R,3R,4R,5R)-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-5-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-4-piperidin-1-yloxolan-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

878.4156 Da
Monoisotopic Mass

9.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 879.42288 265.4
[M+Na]+ 901.40482 260.3
[M-H]- 877.40832 281.8
[M+NH4]+ 896.44942 248.6
[M+K]+ 917.37876 255.7
[M+H-H2O]+ 861.41286 246.7
[M+HCOO]- 923.41380 266.6
[M+CH3COO]- 937.42945 262.9
[M+Na-2H]- 899.39027 262.0
[M]+ 878.41505 260.0
[M]- 878.41615 260.0
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.