CID 44468216

1191237-69-0

Structural Information

Molecular Formula
C12H13N5O4
SMILES
C1=C2C(=NC=NN2C(=C1)[C@]3([C@@H]([C@@H]([C@H](O3)CO)O)O)C#N)N
InChI
InChI=1S/C12H13N5O4/c13-4-12(10(20)9(19)7(3-18)21-12)8-2-1-6-11(14)15-5-16-17(6)8/h1-2,5,7,9-10,18-20H,3H2,(H2,14,15,16)/t7-,9-,10-,12+/m1/s1
InChIKey
BRDWIEOJOWJCLU-LTGWCKQJSA-N
Compound name
(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

106
References

4012
Patents

291.09674 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.10402 160.8
[M+Na]+ 314.08596 172.5
[M-H]- 290.08946 160.8
[M+NH4]+ 309.13056 173.3
[M+K]+ 330.05990 167.6
[M+H-H2O]+ 274.09400 146.8
[M+HCOO]- 336.09494 174.0
[M+CH3COO]- 350.11059 170.0
[M+Na-2H]- 312.07141 162.9
[M]+ 291.09619 155.7
[M]- 291.09729 155.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.