CID 452746

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

Structural Information

Molecular Formula
C51H48N6O5
SMILES
CN[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/C51H48N6O5/c1-52-44-43(32-61-51(38-20-12-6-13-21-38,39-22-14-7-15-23-39)40-26-30-42(60-3)31-27-40)62-49(46(44)58)57-34-55-45-47(53-33-54-48(45)57)56-50(35-16-8-4-9-17-35,36-18-10-5-11-19-36)37-24-28-41(59-2)29-25-37/h4-31,33-34,43-44,46,49,52,58H,32H2,1-3H3,(H,53,54,56)/t43-,44-,46+,49-/m1/s1
InChIKey
PUPDXJAIGWPUGO-PHXVDRCOSA-N
Compound name
(2R,3S,4S,5S)-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-2-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-4-(methylamino)oxolan-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

824.3686 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 825.37588 264.1
[M+Na]+ 847.35782 261.9
[M-H]- 823.36132 281.3
[M+NH4]+ 842.40242 251.1
[M+K]+ 863.33176 257.7
[M+H-H2O]+ 807.36586 247.4
[M+HCOO]- 869.36680 271.9
[M+CH3COO]- 883.38245 264.1
[M+Na-2H]- 845.34327 264.5
[M]+ 824.36805 263.8
[M]- 824.36915 263.8
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.