CID 452744

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

Structural Information

Molecular Formula
C54H52N6O6
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)N1CCOCC1)O
InChI
InChI=1S/C54H52N6O6/c1-62-44-27-23-40(24-28-44)53(38-15-7-3-8-16-38,39-17-9-4-10-18-39)58-50-47-51(56-36-55-50)60(37-57-47)52-49(61)48(59-31-33-64-34-32-59)46(66-52)35-65-54(41-19-11-5-12-20-41,42-21-13-6-14-22-42)43-25-29-45(63-2)30-26-43/h3-30,36-37,46,48-49,52,61H,31-35H2,1-2H3,(H,55,56,58)/t46-,48-,49+,52-/m1/s1
InChIKey
DHHHXOZHKKUMPQ-JKGXBWLBSA-N
Compound name
(2R,3S,4S,5S)-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-2-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-4-morpholin-4-yloxolan-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

880.39484 Da
Monoisotopic Mass

8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 881.40212 262.2
[M+Na]+ 903.38406 257.7
[M-H]- 879.38756 279.4
[M+NH4]+ 898.42866 244.2
[M+K]+ 919.35800 255.2
[M+H-H2O]+ 863.39210 244.3
[M+HCOO]- 925.39304 263.1
[M+CH3COO]- 939.40869 260.3
[M+Na-2H]- 901.36951 259.2
[M]+ 880.39429 258.3
[M]- 880.39539 258.3
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.