CID 135449281

Formycin b

Structural Information

Molecular Formula
C10H12N4O5
SMILES
C1=NC2=C(NN=C2C(=O)N1)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
InChI
InChI=1S/C10H12N4O5/c15-1-3-7(16)8(17)9(19-3)5-4-6(14-13-5)10(18)12-2-11-4/h2-3,7-9,15-17H,1H2,(H,13,14)(H,11,12,18)/t3-,7-,8-,9+/m1/s1
InChIKey
MTCJZZBQNCXKAP-KSYZLYKTSA-N
Compound name
3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dihydropyrazolo[4,3-d]pyrimidin-7-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

92
References

670
Patents

268.08078 Da
Monoisotopic Mass

-2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.088056 156.9
[M+Na]+ 291.069998 167.2
[M-H]- 267.073504 155.5
[M+NH4]+ 286.114603 168.2
[M+K]+ 307.043938 162.9
[M+H-H2O]+ 251.078040 150.1
[M+HCOO]- 313.078981 169.8
[M+CH3COO]- 327.094631 167.0
[M+Na-2H]- 289.055446 158.1
[M]+ 268.08023142 155.8
[M]- 268.08132858 155.8
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