PubChemLite - 6-sialyl-d-lactose* (C23H39NO19)

Structural Information

Molecular Formula

SMILES

CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)O)OCC2C(C(C(C(O2)OC3C(OC(C(C3O)O)O)CO)O)O)O)O

InChI

InChI=1S/C23H39NO19/c1-6(27)24-11-7(28)2-23(22(37)38,43-19(11)12(30)8(29)3-25)39-5-10-13(31)14(32)17(35)21(41-10)42-18-9(4-26)40-20(36)16(34)15(18)33/h7-21,25-26,28-36H,2-5H2,1H3,(H,24,27)(H,37,38)

InChIKey

TYALNJQZQRNQNQ-UHFFFAOYSA-N

Compound name

5-acetamido-4-hydroxy-6-(1,2,3-trihydroxypropyl)-2-[[3,4,5-trihydroxy-6-[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methoxy]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]+	634.21888	231.0
[M+Na]+	656.20082	228.2
[M-H]-	632.20432	226.5
[M+NH4]+	651.24542	230.2
[M+K]+	672.17476	228.7
[M+H-H2O]+	616.20886	223.3
[M+HCOO]-	678.20980	232.2
[M+CH3COO]-	692.22545	236.3
[M+Na-2H]-	654.18627	258.9
[M]+	633.21105	232.0
[M]-	633.21215	232.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

634.21888

231.0

[M+Na]+

656.20082

228.2

[M-H]-

632.20432

226.5

[M+NH4]+

651.24542

230.2

[M+K]+

672.17476

228.7

[M+H-H2O]+

616.20886

223.3

[M+HCOO]-

678.20980

232.2

[M+CH3COO]-

692.22545

236.3

[M+Na-2H]-

654.18627

258.9

[M]+

633.21105

232.0

[M]-

633.21215

232.0

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

6-sialyl-d-lactose*

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe