Triton x-100.9 (C32H58O10)

Structural Information

Molecular Formula

SMILES

CC(C)(C)CC(C)(C)C1=CC=C(C=C1)OCCOCCOCCOCCOCCOCCOCCOCCOCCO

InChI

InChI=1S/C32H58O10/c1-31(2,3)28-32(4,5)29-6-8-30(9-7-29)42-27-26-41-25-24-40-23-22-39-21-20-38-19-18-37-17-16-36-15-14-35-13-12-34-11-10-33/h6-9,33H,10-28H2,1-5H3

InChIKey

VJYAJQFKKLYARJ-UHFFFAOYSA-N

Compound name

2-[2-[2-[2-[2-[2-[2-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol

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]+	603.41028	232.6
[M+Na]+	625.39222	234.6
[M-H]-	601.39572	224.1
[M+NH4]+	620.43682	236.8
[M+K]+	641.36616	232.6
[M+H-H2O]+	585.40026	230.6
[M+HCOO]-	647.40120	249.5
[M+CH3COO]-	661.41685	257.1
[M+Na-2H]-	623.37767	217.1
[M]+	602.40245	236.9
[M]-	602.40355	236.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

603.41028

232.6

[M+Na]+

625.39222

234.6

[M-H]-

601.39572

224.1

[M+NH4]+

620.43682

236.8

[M+K]+

641.36616

232.6

[M+H-H2O]+

585.40026

230.6

[M+HCOO]-

647.40120

249.5

[M+CH3COO]-

661.41685

257.1

[M+Na-2H]-

623.37767

217.1

[M]+

602.40245

236.9

[M]-

602.40355

236.9

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

Triton x-100.9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe