PubChemLite - Glytoucan:g96658fx (C28H44N2O23)

Structural Information

Molecular Formula

SMILES

CC(=O)NC1C(C(C(OC1O)CO)O)OC2C(C(C(C(O2)C(=O)O)OC3C(C(C(C(O3)CO)O)OC4C(C(C(C(O4)C(=O)O)O)O)O)NC(=O)C)O)O

InChI

InChI=1S/C28H44N2O23/c1-5(33)29-9-18(11(35)7(3-31)47-25(9)46)49-28-17(41)15(39)20(22(53-28)24(44)45)51-26-10(30-6(2)34)19(12(36)8(4-32)48-26)50-27-16(40)13(37)14(38)21(52-27)23(42)43/h7-22,25-28,31-32,35-41,46H,3-4H2,1-2H3,(H,29,33)(H,30,34)(H,42,43)(H,44,45)

InChIKey

KIUKXJAPPMFGSW-UHFFFAOYSA-N

Compound name

6-[3-acetamido-2-[6-[3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]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]+	777.24074	264.7
[M+Na]+	799.22268	260.2
[M-H]-	775.22618	261.4
[M+NH4]+	794.26728	263.9
[M+K]+	815.19662	263.1
[M+H-H2O]+	759.23072	260.5
[M+HCOO]-	821.23166	265.0
[M+CH3COO]-	835.24731	268.3
[M+Na-2H]-	797.20813	295.8
[M]+	776.23291	265.4
[M]-	776.23401	265.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

777.24074

264.7

[M+Na]+

799.22268

260.2

[M-H]-

775.22618

261.4

[M+NH4]+

794.26728

263.9

[M+K]+

815.19662

263.1

[M+H-H2O]+

759.23072

260.5

[M+HCOO]-

821.23166

265.0

[M+CH3COO]-

835.24731

268.3

[M+Na-2H]-

797.20813

295.8

[M]+

776.23291

265.4

[M]-

776.23401

265.4

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

Glytoucan:g96658fx

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe