PubChemLite - Neokestose (C18H32O16)

Structural Information

Molecular Formula

SMILES

C(C1C(C(C(O1)(CO)OCC2C(C(C(C(O2)OC3(C(C(C(O3)CO)O)O)CO)O)O)O)O)O)O

InChI

InChI=1S/C18H32O16/c19-1-6-10(24)14(28)17(4-21,32-6)30-3-8-9(23)12(26)13(27)16(31-8)34-18(5-22)15(29)11(25)7(2-20)33-18/h6-16,19-29H,1-5H2

InChIKey

HQFMTRMPFIZQJF-UHFFFAOYSA-N

Compound name

2-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-[[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxymethyl]oxane-3,4,5-triol

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]+	505.17632	205.6
[M+Na]+	527.15826	206.1
[M-H]-	503.16176	200.5
[M+NH4]+	522.20286	205.4
[M+K]+	543.13220	212.6
[M+H-H2O]+	487.16630	198.8
[M+HCOO]-	549.16724	207.9
[M+CH3COO]-	563.18289	212.6
[M+Na-2H]-	525.14371	221.7
[M]+	504.16849	198.3
[M]-	504.16959	198.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

505.17632

205.6

[M+Na]+

527.15826

206.1

[M-H]-

503.16176

200.5

[M+NH4]+

522.20286

205.4

[M+K]+

543.13220

212.6

[M+H-H2O]+

487.16630

198.8

[M+HCOO]-

549.16724

207.9

[M+CH3COO]-

563.18289

212.6

[M+Na-2H]-

525.14371

221.7

[M]+

504.16849

198.3

[M]-

504.16959

198.3

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

Neokestose

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe