CID 162513663

Shen26

Structural Information

Molecular Formula
C19H23N5O5
SMILES
C1CCC(CC1)C(=O)OC[C@@H]2[C@H]([C@H]([C@](O2)(C#N)C3=CC=C4N3N=CN=C4N)O)O
InChI
InChI=1S/C19H23N5O5/c20-9-19(14-7-6-12-17(21)22-10-23-24(12)14)16(26)15(25)13(29-19)8-28-18(27)11-4-2-1-3-5-11/h6-7,10-11,13,15-16,25-26H,1-5,8H2,(H2,21,22,23)/t13-,15-,16-,19+/m1/s1
InChIKey
NJZZWWHRMAGFGB-ZIGSKRJUSA-N
Compound name
[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl cyclohexanecarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

401.16992 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.17720 192.0
[M+Na]+ 424.15914 199.9
[M+NH4]+ 419.20374 193.9
[M+K]+ 440.13308 195.3
[M-H]- 400.16264 186.8
[M+Na-2H]- 422.14459 192.0
[M]+ 401.16937 190.4
[M]- 401.17047 190.4
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

patents stripe