PubChemLite - Alpha-d-galactopyranose, pentabutanoate (C26H42O11)

Structural Information

Molecular Formula

SMILES

CCCC(=O)OC[C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC(=O)CCC)OC(=O)CCC)OC(=O)CCC)OC(=O)CCC

InChI

InChI=1S/C26H42O11/c1-6-11-18(27)32-16-17-23(34-19(28)12-7-2)24(35-20(29)13-8-3)25(36-21(30)14-9-4)26(33-17)37-22(31)15-10-5/h17,23-26H,6-16H2,1-5H3/t17-,23+,24+,25-,26-/m1/s1

InChIKey

URBLVNWOCAGFPV-JKYBTISASA-N

Compound name

[(2R,3S,4S,5R,6R)-3,4,5,6-tetra(butanoyloxy)oxan-2-yl]methyl butanoate

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]+	531.27998	230.8
[M+Na]+	553.26192	240.5
[M-H]-	529.26542	234.6
[M+NH4]+	548.30652	245.9
[M+K]+	569.23586	235.8
[M+H-H2O]+	513.26996	238.5
[M+HCOO]-	575.27090	246.7
[M+CH3COO]-	589.28655	248.1
[M+Na-2H]-	551.24737	221.3
[M]+	530.27215	233.9
[M]-	530.27325	233.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

531.27998

230.8

[M+Na]+

553.26192

240.5

[M-H]-

529.26542

234.6

[M+NH4]+

548.30652

245.9

[M+K]+

569.23586

235.8

[M+H-H2O]+

513.26996

238.5

[M+HCOO]-

575.27090

246.7

[M+CH3COO]-

589.28655

248.1

[M+Na-2H]-

551.24737

221.3

[M]+

530.27215

233.9

[M]-

530.27325

233.9

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

Alpha-d-galactopyranose, pentabutanoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe