873013-93-5 (C38H74O20S2)

Structural Information

Molecular Formula

SMILES

C(COCCOCCOCCOCCOCCOCCOCCOCCSSCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)O)C(=O)O

InChI

InChI=1S/C38H74O20S2/c39-37(40)1-3-43-5-7-45-9-11-47-13-15-49-17-19-51-21-23-53-25-27-55-29-31-57-33-35-59-60-36-34-58-32-30-56-28-26-54-24-22-52-20-18-50-16-14-48-12-10-46-8-6-44-4-2-38(41)42/h1-36H2,(H,39,40)(H,41,42)

InChIKey

SSUZECNFRDBXHC-UHFFFAOYSA-N

Compound name

3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyldisulfanyl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid

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]+	915.428776	351.2
[M+Na]+	937.410718	341.4
[M-H]-	913.414224	336.2
[M+NH4]+	932.455323	357.3
[M+K]+	953.384658	344.1
[M+H-H2O]+	897.418760	349.2
[M+HCOO]-	959.419701	347.2
[M+CH3COO]-	973.435351	291.7
[M+Na-2H]-	935.396166	321.2
[M]+	914.42095142	359.7
[M]-	914.42204858	359.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

915.428776

351.2

[M+Na]+

937.410718

341.4

[M-H]-

913.414224

336.2

[M+NH4]+

932.455323

357.3

[M+K]+

953.384658

344.1

[M+H-H2O]+

897.418760

349.2

[M+HCOO]-

959.419701

347.2

[M+CH3COO]-

973.435351

291.7

[M+Na-2H]-

935.396166

321.2

[M]+

914.42095142

359.7

[M]-

914.42204858

359.7

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

873013-93-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe