CID 490629

6-amino-7-chloro-1-((2r,3r,4r,5r)-3,4-dihydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-1,5-dihydro-imidazo[4,5-c]pyridin-4-one

Structural Information

Molecular Formula
C11H13ClN4O5
SMILES
C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)C(=C(NC2=O)N)Cl
InChI
InChI=1S/C11H13ClN4O5/c12-4-6-5(10(20)15-9(4)13)14-2-16(6)11-8(19)7(18)3(1-17)21-11/h2-3,7-8,11,17-19H,1H2,(H3,13,15,20)/t3-,7-,8-,11-/m1/s1
InChIKey
WCSGDZQIAVHUQT-ZUHFKWOFSA-N
Compound name
6-amino-7-chloro-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5H-imidazo[4,5-c]pyridin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

316.05743 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.06471 167.7
[M+Na]+ 339.04665 179.3
[M-H]- 315.05015 168.8
[M+NH4]+ 334.09125 179.9
[M+K]+ 355.02059 174.1
[M+H-H2O]+ 299.05469 161.9
[M+HCOO]- 361.05563 178.7
[M+CH3COO]- 375.07128 178.1
[M+Na-2H]- 337.03210 167.0
[M]+ 316.05688 169.3
[M]- 316.05798 169.3
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

patents stripe