PubChemLite - Ns00117730 (C20H22N2O8)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CN=C1N(C(=O)C)OC2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)C3=CC=CC=C3

InChI

InChI=1S/C20H22N2O8/c1-10-8-13(12-6-4-3-5-7-12)9-21-18(10)22(11(2)23)30-20-16(26)14(24)15(25)17(29-20)19(27)28/h3-9,14-17,20,24-26H,1-2H3,(H,27,28)/t14-,15-,16+,17-,20?/m0/s1

InChIKey

VGBLERPZXYBDLR-YEBSBHECSA-N

Compound name

(2S,3S,4S,5R)-6-[acetyl-(3-methyl-5-phenylpyridin-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]+	419.14488	195.0
[M+Na]+	441.12682	198.7
[M-H]-	417.13032	200.3
[M+NH4]+	436.17142	199.4
[M+K]+	457.10076	198.7
[M+H-H2O]+	401.13486	185.2
[M+HCOO]-	463.13580	207.3
[M+CH3COO]-	477.15145	224.9
[M+Na-2H]-	439.11227	192.6
[M]+	418.13705	195.0
[M]-	418.13815	195.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

419.14488

195.0

[M+Na]+

441.12682

198.7

[M-H]-

417.13032

200.3

[M+NH4]+

436.17142

199.4

[M+K]+

457.10076

198.7

[M+H-H2O]+

401.13486

185.2

[M+HCOO]-

463.13580

207.3

[M+CH3COO]-

477.15145

224.9

[M+Na-2H]-

439.11227

192.6

[M]+

418.13705

195.0

[M]-

418.13815

195.0

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

Ns00117730

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe