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 195.6
[M+Na]+ 440.13024 208.3
[M+NH4]+ 435.17484 199.2
[M+K]+ 456.10418 209.1
[M-H]- 416.13374 199.5
[M+Na-2H]- 438.11569 198.1
[M]+ 417.14047 198.4
[M]- 417.14157 198.4
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.