CID 452750

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

Structural Information

Molecular Formula
C56H56N6O5
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)NC1CCCCC1)O
InChI
InChI=1S/C56H56N6O5/c1-64-46-32-28-41(29-33-46)55(39-18-8-3-9-19-39,40-20-10-4-11-21-40)61-52-50-53(58-37-57-52)62(38-59-50)54-51(63)49(60-45-26-16-7-17-27-45)48(67-54)36-66-56(42-22-12-5-13-23-42,43-24-14-6-15-25-43)44-30-34-47(65-2)35-31-44/h3-6,8-15,18-25,28-35,37-38,45,48-49,51,54,60,63H,7,16-17,26-27,36H2,1-2H3,(H,57,58,61)/t48-,49-,51+,54-/m1/s1
InChIKey
YYHCOBGZEMUDLQ-COZRLZDLSA-N
Compound name
(2R,3S,4S,5S)-4-(cyclohexylamino)-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

892.4312 Da
Monoisotopic Mass

10.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 893.43848 262.7
[M+Na]+ 915.42042 256.5
[M-H]- 891.42392 280.0
[M+NH4]+ 910.46502 246.4
[M+K]+ 931.39436 252.8
[M+H-H2O]+ 875.42846 244.9
[M+HCOO]- 937.42940 266.0
[M+CH3COO]- 951.44505 260.5
[M+Na-2H]- 913.40587 261.1
[M]+ 892.43065 257.3
[M]- 892.43175 257.3
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.