CID 452751

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

Structural Information

Molecular Formula
C52H50N6O5
SMILES
CN(C)[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/C52H50N6O5/c1-57(2)46-44(33-62-52(39-21-13-7-14-22-39,40-23-15-8-16-24-40)41-27-31-43(61-4)32-28-41)63-50(47(46)59)58-35-55-45-48(53-34-54-49(45)58)56-51(36-17-9-5-10-18-36,37-19-11-6-12-20-37)38-25-29-42(60-3)30-26-38/h5-32,34-35,44,46-47,50,59H,33H2,1-4H3,(H,53,54,56)/t44-,46-,47+,50-/m1/s1
InChIKey
YYIQXCFBKMBDAV-AARVOESZSA-N
Compound name
(2R,3S,4S,5S)-4-(dimethylamino)-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

838.3843 Da
Monoisotopic Mass

8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 839.39158 268.8
[M+Na]+ 861.37352 266.0
[M-H]- 837.37702 286.9
[M+NH4]+ 856.41812 255.6
[M+K]+ 877.34746 263.0
[M+H-H2O]+ 821.38156 251.8
[M+HCOO]- 883.38250 276.6
[M+CH3COO]- 897.39815 268.7
[M+Na-2H]- 859.35897 268.0
[M]+ 838.38375 269.6
[M]- 838.38485 269.6
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.