CID 3039088

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

Structural Information

Molecular Formula
C21H24N6O5
SMILES
COC1=CC2=C(C=C1)NC=C2CCNC3=C4C(=NC=N3)N(C=N4)[C@H]5[C@@H]([C@@H]([C@H](O5)CO)O)O
InChI
InChI=1S/C21H24N6O5/c1-31-12-2-3-14-13(6-12)11(7-23-14)4-5-22-19-16-20(25-9-24-19)27(10-26-16)21-18(30)17(29)15(8-28)32-21/h2-3,6-7,9-10,15,17-18,21,23,28-30H,4-5,8H2,1H3,(H,22,24,25)/t15-,17-,18-,21-/m1/s1
InChIKey
XQZBGZWTKLCSSO-QTQZEZTPSA-N
Compound name
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[2-(5-methoxy-1H-indol-3-yl)ethylamino]purin-9-yl]oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

440.18082 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.18810 203.7
[M+Na]+ 463.17004 215.0
[M+NH4]+ 458.21464 207.0
[M+K]+ 479.14398 217.3
[M-H]- 439.17354 206.2
[M+Na-2H]- 461.15549 205.5
[M]+ 440.18027 205.6
[M]- 440.18137 205.6
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.