Neokestose (C18H32O16)

Structural Information

Molecular Formula

SMILES

C([C@@H]1[C@H]([C@@H]([C@](O1)(CO)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@]3([C@H]([C@@H]([C@H](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/t6-,7-,8-,9-,10-,11-,12+,13-,14+,15+,16-,17-,18+/m1/s1

InChIKey

HQFMTRMPFIZQJF-OESPXIITSA-N

Compound name

(2R,3R,4S,5S,6R)-2-[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-[[(2R,3S,4S,5R)-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]+	505.176316	205.6
[M+Na]+	527.158258	206.1
[M-H]-	503.161764	200.5
[M+NH4]+	522.202863	205.4
[M+K]+	543.132198	212.6
[M+H-H2O]+	487.166300	198.8
[M+HCOO]-	549.167241	207.9
[M+CH3COO]-	563.182891	212.6
[M+Na-2H]-	525.143706	221.7
[M]+	504.16849142	198.3
[M]-	504.16958858	198.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

505.176316

205.6

[M+Na]+

527.158258

206.1

[M-H]-

503.161764

200.5

[M+NH4]+

522.202863

205.4

[M+K]+

543.132198

212.6

[M+H-H2O]+

487.166300

198.8

[M+HCOO]-

549.167241

207.9

[M+CH3COO]-

563.182891

212.6

[M+Na-2H]-

525.143706

221.7

[M]+

504.16849142

198.3

[M]-

504.16958858

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