CID 5278284

Chembl372715

Structural Information

Molecular Formula
C12H15N7O4
SMILES
CN1C2=NN=NC3=C2C(=CN3[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)C(=N1)N
InChI
InChI=1S/C12H15N7O4/c1-18-10-6-4(9(13)16-18)2-19(11(6)15-17-14-10)12-8(22)7(21)5(3-20)23-12/h2,5,7-8,12,20-22H,3H2,1H3,(H2,13,16)/t5-,7-,8-,12-/m1/s1
InChIKey
BIJBBTOMGWDEJN-JTFADIMSSA-N
Compound name
(2R,3R,4S,5R)-2-(5-amino-7-methyl-2,6,7,9,10,11-hexazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

321.11856 Da
Monoisotopic Mass

-2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.12584 176.0
[M+Na]+ 344.10778 187.3
[M-H]- 320.11128 175.1
[M+NH4]+ 339.15238 184.9
[M+K]+ 360.08172 183.0
[M+H-H2O]+ 304.11582 167.7
[M+HCOO]- 366.11676 186.8
[M+CH3COO]- 380.13241 184.9
[M+Na-2H]- 342.09323 176.5
[M]+ 321.11801 178.0
[M]- 321.11911 178.0
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.