CID 73087

3-deazaneplanocin

Structural Information

Molecular Formula
C12H14N4O3
SMILES
C1=CN=C(C2=C1N(C=N2)[C@@H]3C=C([C@H]([C@H]3O)O)CO)N
InChI
InChI=1S/C12H14N4O3/c13-12-9-7(1-2-14-12)16(5-15-9)8-3-6(4-17)10(18)11(8)19/h1-3,5,8,10-11,17-19H,4H2,(H2,13,14)/t8-,10-,11+/m1/s1
InChIKey
OMKHWTRUYNAGFG-IEBDPFPHSA-N
Compound name
(1S,2R,5R)-5-(4-aminoimidazo[4,5-c]pyridin-1-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

188
References

2127
Patents

262.1066 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.11388 156.5
[M+Na]+ 285.09582 167.0
[M-H]- 261.09932 158.0
[M+NH4]+ 280.14042 171.9
[M+K]+ 301.06976 162.0
[M+H-H2O]+ 245.10386 149.3
[M+HCOO]- 307.10480 175.5
[M+CH3COO]- 321.12045 167.9
[M+Na-2H]- 283.08127 158.1
[M]+ 262.10605 156.2
[M]- 262.10715 156.2
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