2211174-73-9 (C27H54O14S)

Structural Information

Molecular Formula

SMILES

C(COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCS)C(=O)O

InChI

InChI=1S/C27H54O14S/c28-27(29)1-2-30-3-4-31-5-6-32-7-8-33-9-10-34-11-12-35-13-14-36-15-16-37-17-18-38-19-20-39-21-22-40-23-24-41-25-26-42/h42H,1-26H2,(H,28,29)

InChIKey

JUDURFKNRMLTLG-UHFFFAOYSA-N

Compound name

3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-sulfanylethoxy)ethoxy]ethoxy]ethoxy]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]+	635.330676	272.8
[M+Na]+	657.312618	270.0
[M-H]-	633.316124	260.0
[M+NH4]+	652.357223	276.7
[M+K]+	673.286558	267.7
[M+H-H2O]+	617.320660	273.0
[M+HCOO]-	679.321601	279.5
[M+CH3COO]-	693.337251	255.3
[M+Na-2H]-	655.298066	251.9
[M]+	634.32285142	275.7
[M]-	634.32394858	275.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

635.330676

272.8

[M+Na]+

657.312618

270.0

[M-H]-

633.316124

260.0

[M+NH4]+

652.357223

276.7

[M+K]+

673.286558

267.7

[M+H-H2O]+

617.320660

273.0

[M+HCOO]-

679.321601

279.5

[M+CH3COO]-

693.337251

255.3

[M+Na-2H]-

655.298066

251.9

[M]+

634.32285142

275.7

[M]-

634.32394858

275.7

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

2211174-73-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe