Refchem:865402 (C31H56O13)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO

InChI

InChI=1S/C31H56O13/c32-6-7-33-8-9-34-10-11-35-12-13-36-14-15-37-16-17-38-18-19-39-20-21-40-22-23-41-24-25-42-26-27-43-28-29-44-30-31-4-2-1-3-5-31/h1-5,32H,6-30H2

InChIKey

UUPLECFEWRITCF-UHFFFAOYSA-N

Compound name

2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]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]+	637.379376	247.2
[M+Na]+	659.361318	248.2
[M-H]-	635.364824	235.2
[M+NH4]+	654.405923	250.2
[M+K]+	675.335258	242.3
[M+H-H2O]+	619.369360	249.2
[M+HCOO]-	681.370301	262.1
[M+CH3COO]-	695.385951	257.5
[M+Na-2H]-	657.346766	229.7
[M]+	636.37155142	249.0
[M]-	636.37264858	249.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

637.379376

247.2

[M+Na]+

659.361318

248.2

[M-H]-

635.364824

235.2

[M+NH4]+

654.405923

250.2

[M+K]+

675.335258

242.3

[M+H-H2O]+

619.369360

249.2

[M+HCOO]-

681.370301

262.1

[M+CH3COO]-

695.385951

257.5

[M+Na-2H]-

657.346766

229.7

[M]+

636.37155142

249.0

[M]-

636.37264858

249.0

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

Refchem:865402

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe