Ns00117713 (C19H20N4O7)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	417.140476	196.2
[M+Na]+	439.122418	203.9
[M-H]-	415.125924	199.9
[M+NH4]+	434.167023	200.6
[M+K]+	455.096358	200.6
[M+H-H2O]+	399.130460	186.9
[M+HCOO]-	461.131401	207.3
[M+CH3COO]-	475.147051	222.5
[M+Na-2H]-	437.107866	194.6
[M]+	416.13265142	196.6
[M]-	416.13374858	196.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

417.140476

196.2

[M+Na]+

439.122418

203.9

[M-H]-

415.125924

199.9

[M+NH4]+

434.167023

200.6

[M+K]+

455.096358

200.6

[M+H-H2O]+

399.130460

186.9

[M+HCOO]-

461.131401

207.3

[M+CH3COO]-

475.147051

222.5

[M+Na-2H]-

437.107866

194.6

[M]+

416.13265142

196.6

[M]-

416.13374858

196.6

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Ns00117713

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe