CID 446658

6-methyl-formycin a

Structural Information

Molecular Formula
C11H16N5O4
SMILES
C[N+]1=C(C2=NNC(=C2N=C1)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N
InChI
InChI=1S/C11H15N5O4/c1-16-3-13-5-6(14-15-7(5)11(16)12)10-9(19)8(18)4(2-17)20-10/h3-4,8-10,17-19H,2H2,1H3,(H2,12,14,15)/p+1/t4-,8-,9-,10+/m1/s1
InChIKey
UHYKIYIKTWEXSX-LFAOKBQASA-O
Compound name
(2S,3R,4S,5R)-2-(7-amino-6-methyl-2H-pyrazolo[4,3-d]pyrimidin-6-ium-3-yl)-5-(hydroxymethyl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

282.12024 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.12752 162.6
[M+Na]+ 305.10946 172.4
[M-H]- 281.11296 162.6
[M+NH4]+ 300.15406 173.6
[M+K]+ 321.08340 162.8
[M+H-H2O]+ 265.11750 158.0
[M+HCOO]- 327.11844 176.4
[M+CH3COO]- 341.13409 186.7
[M+Na-2H]- 303.09491 166.0
[M]+ 282.11969 160.3
[M]- 282.12079 160.3
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.