CID 3039087

Adenosine, n-(2-(5-hydroxy-1h-indol-3-yl)ethyl)-

Structural Information

Molecular Formula
C20H22N6O5
SMILES
C1=CC2=C(C=C1O)C(=CN2)CCNC3=C4C(=NC=N3)N(C=N4)[C@H]5[C@@H]([C@@H]([C@H](O5)CO)O)O
InChI
InChI=1S/C20H22N6O5/c27-7-14-16(29)17(30)20(31-14)26-9-25-15-18(23-8-24-19(15)26)21-4-3-10-6-22-13-2-1-11(28)5-12(10)13/h1-2,5-6,8-9,14,16-17,20,22,27-30H,3-4,7H2,(H,21,23,24)/t14-,16-,17-,20-/m1/s1
InChIKey
IFXYZHSUONQGCU-WVSUBDOOSA-N
Compound name
(2R,3R,4S,5R)-2-[6-[2-(5-hydroxy-1H-indol-3-yl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

426.16516 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.17244 199.6
[M+Na]+ 449.15438 210.5
[M+NH4]+ 444.19898 202.8
[M+K]+ 465.12832 213.4
[M-H]- 425.15788 201.6
[M+Na-2H]- 447.13983 201.1
[M]+ 426.16461 201.3
[M]- 426.16571 201.3
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.