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 192.8
[M+Na]+ 449.15438 201.6
[M-H]- 425.15788 196.1
[M+NH4]+ 444.19898 198.9
[M+K]+ 465.12832 196.2
[M+H-H2O]+ 409.16242 185.1
[M+HCOO]- 471.16336 205.2
[M+CH3COO]- 485.17901 200.5
[M+Na-2H]- 447.13983 191.5
[M]+ 426.16461 195.5
[M]- 426.16571 195.5
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.