CID 3006956

2-[[(1r,2r,3s,4r)-4-(4-aminoimidazo[4,5-c]pyridin-1-yl)-2,3-dihydroxy-cyclopentyl]methyl]isoindoline-1,3-dione

Structural Information

Molecular Formula
C20H19N5O4
SMILES
C1[C@@H]([C@H]([C@H]([C@@H]1N2C=NC3=C2C=CN=C3N)O)O)CN4C(=O)C5=CC=CC=C5C4=O
InChI
InChI=1S/C20H19N5O4/c21-18-15-13(5-6-22-18)25(9-23-15)14-7-10(16(26)17(14)27)8-24-19(28)11-3-1-2-4-12(11)20(24)29/h1-6,9-10,14,16-17,26-27H,7-8H2,(H2,21,22)/t10-,14-,16-,17+/m1/s1
InChIKey
WLTBAQQSGDUZCP-AIPUMIGSSA-N
Compound name
2-[[(1R,2R,3S,4R)-4-(4-aminoimidazo[4,5-c]pyridin-1-yl)-2,3-dihydroxycyclopentyl]methyl]isoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

393.1437 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.15098 190.7
[M+Na]+ 416.13292 200.6
[M-H]- 392.13642 197.1
[M+NH4]+ 411.17752 202.4
[M+K]+ 432.10686 194.5
[M+H-H2O]+ 376.14096 182.9
[M+HCOO]- 438.14190 206.4
[M+CH3COO]- 452.15755 200.0
[M+Na-2H]- 414.11837 186.5
[M]+ 393.14315 191.3
[M]- 393.14425 191.3
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

No patent data available for this compound.