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
2
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]+ 418.148296 196.8
[M+Na]+ 440.130238 203.3
[M-H]- 416.133744 199.9
[M+NH4]+ 435.174843 200.4
[M+K]+ 456.104178 194.0
[M+H-H2O]+ 400.138280 190.1
[M+HCOO]- 462.139221 206.6
[M+CH3COO]- 476.154871 213.2
[M+Na-2H]- 438.115686 199.0
[M]+ 417.14047142 195.0
[M]- 417.14156858 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.