133084-70-5 (C19H20N4O6)

Structural Information

Molecular Formula

SMILES

CN1C2=C(N=CC(=C2)C3=CC=CC=C3)N=C1N[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O

InChI

InChI=1S/C19H20N4O6/c1-23-11-7-10(9-5-3-2-4-6-9)8-20-16(11)21-19(23)22-17-14(26)12(24)13(25)15(29-17)18(27)28/h2-8,12-15,17,24-26H,1H3,(H,27,28)(H,20,21,22)/t12-,13-,14+,15-,17+/m0/s1

InChIKey

SQVPGYDPSLNFET-KSXIZUIISA-N

Compound name

(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(1-methyl-6-phenylimidazo[4,5-b]pyridin-2-yl)amino]oxane-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]+	401.145556	192.3
[M+Na]+	423.127498	199.6
[M-H]-	399.131004	196.1
[M+NH4]+	418.172103	197.6
[M+K]+	439.101438	195.6
[M+H-H2O]+	383.135540	182.9
[M+HCOO]-	445.136481	204.0
[M+CH3COO]-	459.152131	199.9
[M+Na-2H]-	421.112946	192.3
[M]+	400.13773142	191.8
[M]-	400.13882858	191.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

401.145556

192.3

[M+Na]+

423.127498

199.6

[M-H]-

399.131004

196.1

[M+NH4]+

418.172103

197.6

[M+K]+

439.101438

195.6

[M+H-H2O]+

383.135540

182.9

[M+HCOO]-

445.136481

204.0

[M+CH3COO]-

459.152131

199.9

[M+Na-2H]-

421.112946

192.3

[M]+

400.13773142

191.8

[M]-

400.13882858

191.8

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

133084-70-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe