CID 491715

2',3'-d4tcn

Structural Information

Molecular Formula
C13H14N6O2
SMILES
CN1C2=NC=NC3=C2C(=CN3C4C=CC(O4)CO)C(=N1)N
InChI
InChI=1S/C13H14N6O2/c1-18-12-10-8(11(14)17-18)4-19(13(10)16-6-15-12)9-3-2-7(5-20)21-9/h2-4,6-7,9,20H,5H2,1H3,(H2,14,17)
InChIKey
CEUZYQOSYZVMSQ-UHFFFAOYSA-N
Compound name
[5-(5-amino-7-methyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-2,5-dihydrofuran-2-yl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

286.11783 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.12511 165.4
[M+Na]+ 309.10705 177.1
[M-H]- 285.11055 167.6
[M+NH4]+ 304.15165 178.3
[M+K]+ 325.08099 172.8
[M+H-H2O]+ 269.11509 156.4
[M+HCOO]- 331.11603 181.5
[M+CH3COO]- 345.13168 176.4
[M+Na-2H]- 307.09250 168.7
[M]+ 286.11728 168.5
[M]- 286.11838 168.5
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

No patent data available for this compound.