PubChemLite - Glcnac-b-1,3-galnac-a-pnp (C22H31N3O13)

Structural Information

Molecular Formula

SMILES

CC(=O)NC1C(C(C(OC1OC2C(C(OC(C2O)CO)OC3=CC=C(C=C3)[N+](=O)[O-])NC(=O)C)CO)O)O

InChI

InChI=1S/C22H31N3O13/c1-9(28)23-15-19(32)17(30)13(7-26)36-21(15)38-20-16(24-10(2)29)22(37-14(8-27)18(20)31)35-12-5-3-11(4-6-12)25(33)34/h3-6,13-22,26-27,30-32H,7-8H2,1-2H3,(H,23,28)(H,24,29)

InChIKey

HXQAUFSCNOLKJP-UHFFFAOYSA-N

Compound name

N-[2-[5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

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]+	546.19295	228.0
[M+Na]+	568.17489	228.8
[M-H]-	544.17839	225.8
[M+NH4]+	563.21949	230.0
[M+K]+	584.14883	227.7
[M+H-H2O]+	528.18293	217.9
[M+HCOO]-	590.18387	232.0
[M+CH3COO]-	604.19952	243.5
[M+Na-2H]-	566.16034	263.5
[M]+	545.18512	251.5
[M]-	545.18622	251.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

546.19295

228.0

[M+Na]+

568.17489

228.8

[M-H]-

544.17839

225.8

[M+NH4]+

563.21949

230.0

[M+K]+

584.14883

227.7

[M+H-H2O]+

528.18293

217.9

[M+HCOO]-

590.18387

232.0

[M+CH3COO]-

604.19952

243.5

[M+Na-2H]-

566.16034

263.5

[M]+

545.18512

251.5

[M]-

545.18622

251.5

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

Glcnac-b-1,3-galnac-a-pnp

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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