PubChemLite - Octyl 3-deoxy-2-o-(6-deoxy-alpha-l-galactopyranosyl)-beta-d-xylo-hexopyranoside (C20H38O9)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H38O9/c1-3-4-5-6-7-8-9-26-19-14(10-13(22)15(11-21)29-19)28-20-18(25)17(24)16(23)12(2)27-20/h12-25H,3-11H2,1-2H3/t12-,13+,14+,15+,16+,17+,18-,19+,20-/m0/s1

InChIKey

FBVFDKBCZLMLQT-PPCMOIRNSA-N

Compound name

(2S,3S,4R,5S,6S)-2-[(2R,3R,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-octoxyoxan-3-yl]oxy-6-methyloxane-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]+	423.25888	203.2
[M+Na]+	445.24082	204.1
[M-H]-	421.24432	202.9
[M+NH4]+	440.28542	207.6
[M+K]+	461.21476	203.9
[M+H-H2O]+	405.24886	195.6
[M+HCOO]-	467.24980	208.9
[M+CH3COO]-	481.26545	220.4
[M+Na-2H]-	443.22627	198.3
[M]+	422.25105	204.2
[M]-	422.25215	204.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

423.25888

203.2

[M+Na]+

445.24082

204.1

[M-H]-

421.24432

202.9

[M+NH4]+

440.28542

207.6

[M+K]+

461.21476

203.9

[M+H-H2O]+

405.24886

195.6

[M+HCOO]-

467.24980

208.9

[M+CH3COO]-

481.26545

220.4

[M+Na-2H]-

443.22627

198.3

[M]+

422.25105

204.2

[M]-

422.25215

204.2

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

Octyl 3-deoxy-2-o-(6-deoxy-alpha-l-galactopyranosyl)-beta-d-xylo-hexopyranoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe