CID 154699997

Ns00117713

Structural Information

Molecular Formula
C19H20N4O7
SMILES
CN1C2=C(N=CC(=C2)C3=CC=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)N=C1N
InChI
InChI=1S/C19H20N4O7/c1-23-11-6-9(7-21-16(11)22-19(23)20)8-2-4-10(5-3-8)29-18-14(26)12(24)13(25)15(30-18)17(27)28/h2-7,12-15,18,24-26H,1H3,(H,27,28)(H2,20,21,22)/t12-,13-,14+,15-,18+/m0/s1
InChIKey
UNVUNODRTHJKHH-PYOGLGTISA-N
Compound name
(2S,3S,4S,5R,6S)-6-[4-(2-amino-1-methylimidazo[4,5-b]pyridin-6-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

416.1332 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.14048 196.2
[M+Na]+ 439.12242 203.9
[M-H]- 415.12592 199.9
[M+NH4]+ 434.16702 200.6
[M+K]+ 455.09636 200.6
[M+H-H2O]+ 399.13046 186.9
[M+HCOO]- 461.13140 207.3
[M+CH3COO]- 475.14705 222.5
[M+Na-2H]- 437.10787 194.6
[M]+ 416.13265 196.6
[M]- 416.13375 196.6
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.