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

2
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

patents stripe