PubChemLite - Octyl 3-amino-3-deoxy-2-o-(2,6-dideoxy-alpha-l-lyxo-hexopyranosyl)-beta-d-galactopyranoside (C20H39NO8)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H39NO8/c1-3-4-5-6-7-8-9-26-20-19(16(21)18(25)14(11-22)28-20)29-15-10-13(23)17(24)12(2)27-15/h12-20,22-25H,3-11,21H2,1-2H3/t12-,13-,14+,15-,16-,17+,18-,19+,20+/m0/s1

InChIKey

GHTLMVRROQXELT-HTYYFBMYSA-N

Compound name

(2S,3S,4S,6S)-6-[(2R,3R,4S,5R,6R)-4-amino-5-hydroxy-6-(hydroxymethyl)-2-octoxyoxan-3-yl]oxy-2-methyloxane-3,4-diol

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]+	422.27486	205.9
[M+Na]+	444.25680	206.5
[M-H]-	420.26030	206.3
[M+NH4]+	439.30140	210.4
[M+K]+	460.23074	206.1
[M+H-H2O]+	404.26484	197.7
[M+HCOO]-	466.26578	213.1
[M+CH3COO]-	480.28143	225.3
[M+Na-2H]-	442.24225	200.3
[M]+	421.26703	205.4
[M]-	421.26813	205.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

422.27486

205.9

[M+Na]+

444.25680

206.5

[M-H]-

420.26030

206.3

[M+NH4]+

439.30140

210.4

[M+K]+

460.23074

206.1

[M+H-H2O]+

404.26484

197.7

[M+HCOO]-

466.26578

213.1

[M+CH3COO]-

480.28143

225.3

[M+Na-2H]-

442.24225

200.3

[M]+

421.26703

205.4

[M]-

421.26813

205.4

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

Octyl 3-amino-3-deoxy-2-o-(2,6-dideoxy-alpha-l-lyxo-hexopyranosyl)-beta-d-galactopyranoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe