PubChemLite - D-mannose, 2,3,4,6-tetrabenzoate (C34H28O10)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C(=O)OC[C@H]([C@H]([C@@H]([C@@H](C=O)OC(=O)C2=CC=CC=C2)OC(=O)C3=CC=CC=C3)OC(=O)C4=CC=CC=C4)O

InChI

InChI=1S/C34H28O10/c35-21-28(42-32(38)24-15-7-2-8-16-24)30(44-34(40)26-19-11-4-12-20-26)29(43-33(39)25-17-9-3-10-18-25)27(36)22-41-31(37)23-13-5-1-6-14-23/h1-21,27-30,36H,22H2/t27-,28-,29-,30-/m1/s1

InChIKey

VLYRCIRSHQSXCG-SKKKGAJSSA-N

Compound name

[(2R,3R,4S,5S)-3,4,5-tribenzoyloxy-2-hydroxy-6-oxohexyl] benzoate

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]+	597.17558	235.8
[M+Na]+	619.15752	231.8
[M-H]-	595.16102	244.2
[M+NH4]+	614.20212	233.7
[M+K]+	635.13146	232.8
[M+H-H2O]+	579.16556	223.0
[M+HCOO]-	641.16650	248.4
[M+CH3COO]-	655.18215	251.8
[M+Na-2H]-	617.14297	230.5
[M]+	596.16775	238.9
[M]-	596.16885	238.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

597.17558

235.8

[M+Na]+

619.15752

231.8

[M-H]-

595.16102

244.2

[M+NH4]+

614.20212

233.7

[M+K]+

635.13146

232.8

[M+H-H2O]+

579.16556

223.0

[M+HCOO]-

641.16650

248.4

[M+CH3COO]-

655.18215

251.8

[M+Na-2H]-

617.14297

230.5

[M]+

596.16775

238.9

[M]-

596.16885

238.9

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

D-mannose, 2,3,4,6-tetrabenzoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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