CID 131432

2-(2-phenylethoxy)adenosine

Structural Information

Molecular Formula
C18H21N5O5
SMILES
C1=CC=C(C=C1)CCOC2=NC(=C3C(=N2)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)N
InChI
InChI=1S/C18H21N5O5/c19-15-12-16(22-18(21-15)27-7-6-10-4-2-1-3-5-10)23(9-20-12)17-14(26)13(25)11(8-24)28-17/h1-5,9,11,13-14,17,24-26H,6-8H2,(H2,19,21,22)/t11-,13-,14-,17-/m1/s1
InChIKey
LNJMSJMYTVMMGS-LSCFUAHRSA-N
Compound name
(2R,3R,4S,5R)-2-[6-amino-2-(2-phenylethoxy)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

29
Patents

387.15427 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.16155 191.1
[M+Na]+ 410.14349 202.2
[M+NH4]+ 405.18809 194.8
[M+K]+ 426.11743 202.7
[M-H]- 386.14699 193.8
[M+Na-2H]- 408.12894 193.9
[M]+ 387.15372 193.0
[M]- 387.15482 193.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe