CID 154699553

Ns00117313

Structural Information

Molecular Formula
C19H21N4O7
SMILES
CN1C2=C(N=CC(=C2)C3=CC=CC=C3)[N+](=C1NO)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O
InChI
InChI=1S/C19H20N4O7/c1-22-11-7-10(9-5-3-2-4-6-9)8-20-16(11)23(19(22)21-29)17-14(26)12(24)13(25)15(30-17)18(27)28/h2-8,12-15,17,24-26H,1H3,(H2,27,28,29)/p+1/t12-,13-,14+,15-,17+/m0/s1
InChIKey
DITDTOGZURUPRH-KSXIZUIISA-O
Compound name
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-(hydroxyamino)-1-methyl-6-phenylimidazo[4,5-b]pyridin-3-ium-3-yl]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

417.14102 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.14830 196.8
[M+Na]+ 440.13024 203.3
[M-H]- 416.13374 199.9
[M+NH4]+ 435.17484 200.4
[M+K]+ 456.10418 194.0
[M+H-H2O]+ 400.13828 190.1
[M+HCOO]- 462.13922 206.6
[M+CH3COO]- 476.15487 213.2
[M+Na-2H]- 438.11569 199.0
[M]+ 417.14047 195.0
[M]- 417.14157 195.0
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.