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

100
References

4476
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

literature stripe

Patent stripe

patents stripe