CID 3010355

2-nh2-tcn

Structural Information

Molecular Formula
C13H17N7O4
SMILES
CN1C2=NC(=NC3=C2C(=CN3[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)C(=N1)N)N
InChI
InChI=1S/C13H17N7O4/c1-19-10-6-4(9(14)18-19)2-20(11(6)17-13(15)16-10)12-8(23)7(22)5(3-21)24-12/h2,5,7-8,12,21-23H,3H2,1H3,(H2,14,18)(H2,15,16,17)/t5-,7-,8-,12-/m1/s1
InChIKey
HSGQGBNPTSKVTH-JTFADIMSSA-N
Compound name
(2R,3R,4S,5R)-2-(5,10-diamino-7-methyl-2,6,7,9,11-pentazatricyclo[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

335.13422 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.14150 179.6
[M+Na]+ 358.12344 190.4
[M-H]- 334.12694 179.8
[M+NH4]+ 353.16804 189.1
[M+K]+ 374.09738 186.1
[M+H-H2O]+ 318.13148 171.9
[M+HCOO]- 380.13242 191.9
[M+CH3COO]- 394.14807 188.5
[M+Na-2H]- 356.10889 179.4
[M]+ 335.13367 180.5
[M]- 335.13477 180.5
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.