CID 78302078

N-[(5-hydroxy-2-pyridinyl)methyl]adenosine

Structural Information

Molecular Formula
C16H18N6O5
SMILES
C1=CC(=NC=C1O)CNC2=C3C(=NC=N2)N(C=N3)C4C(C(C(O4)CO)O)O
InChI
InChI=1S/C16H18N6O5/c23-5-10-12(25)13(26)16(27-10)22-7-21-11-14(19-6-20-15(11)22)18-3-8-1-2-9(24)4-17-8/h1-2,4,6-7,10,12-13,16,23-26H,3,5H2,(H,18,19,20)
InChIKey
IRZNDKKKFMEHTG-UHFFFAOYSA-N
Compound name
2-(hydroxymethyl)-5-[6-[(5-hydroxypyridin-2-yl)methylamino]purin-9-yl]oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

8
References

16
Patents

374.13388 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.14116 182.9
[M+Na]+ 397.12310 191.6
[M-H]- 373.12660 185.1
[M+NH4]+ 392.16770 188.6
[M+K]+ 413.09704 187.0
[M+H-H2O]+ 357.13114 173.6
[M+HCOO]- 419.13208 196.1
[M+CH3COO]- 433.14773 191.2
[M+Na-2H]- 395.10855 183.8
[M]+ 374.13333 184.1
[M]- 374.13443 184.1
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