Octyl 4-o-beta-d-allopyranosyl-1-thio-beta-d-altropyranoside (C20H38O10S)

Structural Information

Molecular Formula

SMILES

CCCCCCCCS[C@H]1[C@H]([C@@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@@H]([C@@H]([C@H](O2)CO)O)O)O)O)O

InChI

InChI=1S/C20H38O10S/c1-2-3-4-5-6-7-8-31-20-17(27)15(25)18(12(10-22)29-20)30-19-16(26)14(24)13(23)11(9-21)28-19/h11-27H,2-10H2,1H3/t11-,12-,13-,14-,15+,16-,17+,18-,19+,20+/m1/s1

InChIKey

JHBBNAKIOKQRJS-AIIAIXEESA-N

Compound name

(2S,3R,4R,5S,6R)-2-[(2R,3S,4S,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-octylsulfanyloxan-3-yl]oxy-6-(hydroxymethyl)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]+	471.225846	208.5
[M+Na]+	493.207788	207.8
[M-H]-	469.211294	205.1
[M+NH4]+	488.252393	209.8
[M+K]+	509.181728	206.1
[M+H-H2O]+	453.215830	201.4
[M+HCOO]-	515.216771	206.6
[M+CH3COO]-	529.232421	224.4
[M+Na-2H]-	491.193236	201.7
[M]+	470.21802142	210.0
[M]-	470.21911858	210.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

471.225846

208.5

[M+Na]+

493.207788

207.8

[M-H]-

469.211294

205.1

[M+NH4]+

488.252393

209.8

[M+K]+

509.181728

206.1

[M+H-H2O]+

453.215830

201.4

[M+HCOO]-

515.216771

206.6

[M+CH3COO]-

529.232421

224.4

[M+Na-2H]-

491.193236

201.7

[M]+

470.21802142

210.0

[M]-

470.21911858

210.0

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

Octyl 4-o-beta-d-allopyranosyl-1-thio-beta-d-altropyranoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe