PubChemLite - Einecs 246-893-2 (C28H46O13S6)

Structural Information

Molecular Formula

SMILES

C(CS)C(=O)OCC(COCC(COC(=O)CCS)(COC(=O)CCS)COC(=O)CCS)(COC(=O)CCS)COC(=O)CCS

InChI

InChI=1S/C28H46O13S6/c29-21(1-7-42)36-15-27(16-37-22(30)2-8-43,17-38-23(31)3-9-44)13-35-14-28(18-39-24(32)4-10-45,19-40-25(33)5-11-46)20-41-26(34)6-12-47/h42-47H,1-20H2

InChIKey

YAAUVJUJVBJRSQ-UHFFFAOYSA-N

Compound name

[3-(3-sulfanylpropanoyloxy)-2-[[3-(3-sulfanylpropanoyloxy)-2,2-bis(3-sulfanylpropanoyloxymethyl)propoxy]methyl]-2-(3-sulfanylpropanoyloxymethyl)propyl] 3-sulfanylpropanoate

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]+	783.13358	284.1
[M+Na]+	805.11552	277.5
[M-H]-	781.11902	272.0
[M+NH4]+	800.16012	293.4
[M+K]+	821.08946	284.8
[M+H-H2O]+	765.12356	283.3
[M+HCOO]-	827.12450	280.2
[M+CH3COO]-	841.14015	266.9
[M+Na-2H]-	803.10097	268.9
[M]+	782.12575	295.5
[M]-	782.12685	295.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

783.13358

284.1

[M+Na]+

805.11552

277.5

[M-H]-

781.11902

272.0

[M+NH4]+

800.16012

293.4

[M+K]+

821.08946

284.8

[M+H-H2O]+

765.12356

283.3

[M+HCOO]-

827.12450

280.2

[M+CH3COO]-

841.14015

266.9

[M+Na-2H]-

803.10097

268.9

[M]+

782.12575

295.5

[M]-

782.12685

295.5

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

Einecs 246-893-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe