PubChemLite - Einecs 251-428-1 (C22H34O13S6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H34O13S6/c23-15(1-36)30-9-21(10-31-16(24)2-37,11-32-17(25)3-38)7-29-8-22(12-33-18(26)4-39,13-34-19(27)5-40)14-35-20(28)6-41/h36-41H,1-14H2

InChIKey

ZJTNQTIDXPFTDL-UHFFFAOYSA-N

Compound name

[3-(2-sulfanylacetyl)oxy-2-[[3-(2-sulfanylacetyl)oxy-2,2-bis[(2-sulfanylacetyl)oxymethyl]propoxy]methyl]-2-[(2-sulfanylacetyl)oxymethyl]propyl] 2-sulfanylacetate

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]+	699.03963	265.4
[M+Na]+	721.02157	259.6
[M-H]-	697.02507	254.9
[M+NH4]+	716.06617	274.8
[M+K]+	736.99551	265.2
[M+H-H2O]+	681.02961	265.2
[M+HCOO]-	743.03055	263.5
[M+CH3COO]-	757.04620	254.8
[M+Na-2H]-	719.00702	252.5
[M]+	698.03180	276.7
[M]-	698.03290	276.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

699.03963

265.4

[M+Na]+

721.02157

259.6

[M-H]-

697.02507

254.9

[M+NH4]+

716.06617

274.8

[M+K]+

736.99551

265.2

[M+H-H2O]+

681.02961

265.2

[M+HCOO]-

743.03055

263.5

[M+CH3COO]-

757.04620

254.8

[M+Na-2H]-

719.00702

252.5

[M]+

698.03180

276.7

[M]-

698.03290

276.7

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

Einecs 251-428-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe