PubChemLite - Dtxsid701032526 (C28H41F17O9S)

Structural Information

Molecular Formula

SMILES

COCCOCCOCCOCCOCCOCCOCCOCC(CSCCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O

InChI

InChI=1S/C28H41F17O9S/c1-47-3-4-48-5-6-49-7-8-50-9-10-51-11-12-52-13-14-53-15-16-54-18-20(46)19-55-17-2-21(29,30)22(31,32)23(33,34)24(35,36)25(37,38)26(39,40)27(41,42)28(43,44)45/h20,46H,2-19H2,1H3

InChIKey

LRWLADLIVOCPRD-UHFFFAOYSA-N

Compound name

1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)-3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propan-2-ol

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]+	877.22728	248.7
[M+Na]+	899.20922	245.6
[M-H]-	875.21272	250.5
[M+NH4]+	894.25382	260.1
[M+K]+	915.18316	260.7
[M+H-H2O]+	859.21726	236.3
[M+HCOO]-	921.21820	257.7
[M+CH3COO]-	935.23385	287.5
[M+Na-2H]-	897.19467	236.2
[M]+	876.21945	250.3
[M]-	876.22055	250.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

877.22728

248.7

[M+Na]+

899.20922

245.6

[M-H]-

875.21272

250.5

[M+NH4]+

894.25382

260.1

[M+K]+

915.18316

260.7

[M+H-H2O]+

859.21726

236.3

[M+HCOO]-

921.21820

257.7

[M+CH3COO]-

935.23385

287.5

[M+Na-2H]-

897.19467

236.2

[M]+

876.21945

250.3

[M]-

876.22055

250.3

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

Dtxsid701032526

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe