CID 5287516

Ronopterin

Structural Information

Molecular Formula
C9H16N6O2
SMILES
C[C@@H]([C@@H]([C@H]1CNC2=NC(=NC(=C2N1)N)N)O)O
InChI
InChI=1S/C9H16N6O2/c1-3(16)6(17)4-2-12-8-5(13-4)7(10)14-9(11)15-8/h3-4,6,13,16-17H,2H2,1H3,(H5,10,11,12,14,15)/t3-,4+,6-/m0/s1
InChIKey
NDSDGUULXHNXGA-RPDRRWSUSA-N
Compound name
(1R,2S)-1-[(6R)-2,4-diamino-5,6,7,8-tetrahydropteridin-6-yl]propane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

21
References

530
Patents

240.13347 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.14075 156.6
[M+Na]+ 263.12269 162.5
[M-H]- 239.12619 150.0
[M+NH4]+ 258.16729 166.2
[M+K]+ 279.09663 157.7
[M+H-H2O]+ 223.13073 149.0
[M+HCOO]- 285.13167 166.3
[M+CH3COO]- 299.14732 190.7
[M+Na-2H]- 261.10814 158.9
[M]+ 240.13292 147.1
[M]- 240.13402 147.1
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