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 197.2
[M+Na]+ 463.17004 206.0
[M-H]- 439.17354 201.5
[M+NH4]+ 458.21464 203.3
[M+K]+ 479.14398 201.0
[M+H-H2O]+ 423.17808 189.0
[M+HCOO]- 485.17902 210.6
[M+CH3COO]- 499.19467 205.1
[M+Na-2H]- 461.15549 195.7
[M]+ 440.18027 201.7
[M]- 440.18137 201.7
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.