CID 17513

Acadesine

Structural Information

Molecular Formula
C9H14N4O5
SMILES
C1=NC(=C(N1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)N)C(=O)N
InChI
InChI=1S/C9H14N4O5/c10-7-4(8(11)17)12-2-13(7)9-6(16)5(15)3(1-14)18-9/h2-3,5-6,9,14-16H,1,10H2,(H2,11,17)/t3-,5-,6-,9-/m1/s1
InChIKey
RTRQQBHATOEIAF-UUOKFMHZSA-N
Compound name
5-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

1606
References

6647
Patents

258.0964 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.10368 155.1
[M+Na]+ 281.08562 162.0
[M-H]- 257.08912 156.4
[M+NH4]+ 276.13022 168.4
[M+K]+ 297.05956 160.5
[M+H-H2O]+ 241.09366 148.3
[M+HCOO]- 303.09460 172.4
[M+CH3COO]- 317.11025 193.1
[M+Na-2H]- 279.07107 153.0
[M]+ 258.09585 151.6
[M]- 258.09695 151.6
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