Ns00117757 (C17H19N5O7)

Structural Information

Molecular Formula

SMILES

CC1=CN=C2C=CC3=C(C2=N1)N=C(N3C)NOC4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O

InChI

InChI=1S/C17H19N5O7/c1-6-5-18-7-3-4-8-10(9(7)19-6)20-17(22(8)2)21-29-16-13(25)11(23)12(24)14(28-16)15(26)27/h3-5,11-14,16,23-25H,1-2H3,(H,20,21)(H,26,27)/t11-,12-,13+,14-,16?/m0/s1

InChIKey

WGRHCMQDFHKVDC-AKFOCJAPSA-N

Compound name

(2S,3S,4S,5R)-6-[(3,8-dimethylimidazo[4,5-f]quinoxalin-2-yl)amino]oxy-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]+	406.135726	193.3
[M+Na]+	428.117668	201.8
[M-H]-	404.121174	193.9
[M+NH4]+	423.162273	198.4
[M+K]+	444.091608	198.8
[M+H-H2O]+	388.125710	184.4
[M+HCOO]-	450.126651	202.6
[M+CH3COO]-	464.142301	221.7
[M+Na-2H]-	426.103116	194.2
[M]+	405.12790142	195.8
[M]-	405.12899858	195.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

406.135726

193.3

[M+Na]+

428.117668

201.8

[M-H]-

404.121174

193.9

[M+NH4]+

423.162273

198.4

[M+K]+

444.091608

198.8

[M+H-H2O]+

388.125710

184.4

[M+HCOO]-

450.126651

202.6

[M+CH3COO]-

464.142301

221.7

[M+Na-2H]-

426.103116

194.2

[M]+

405.12790142

195.8

[M]-

405.12899858

195.8

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

Ns00117757

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe