PubChemLite - 3,6,9,12,15,18,21,24-octaoxahexacosanoic acid, 26-(octylphenoxy)- (C32H56O11)

Structural Information

Molecular Formula

SMILES

CCCCCCCCC1=CC=CC=C1OCCOCCOCCOCCOCCOCCOCCOCCOCC(=O)O

InChI

InChI=1S/C32H56O11/c1-2-3-4-5-6-7-10-30-11-8-9-12-31(30)43-28-27-41-24-23-39-20-19-37-16-15-35-13-14-36-17-18-38-21-22-40-25-26-42-29-32(33)34/h8-9,11-12H,2-7,10,13-29H2,1H3,(H,33,34)

InChIKey

LQGIRXNHIMWFSU-UHFFFAOYSA-N

Compound name

2-[2-[2-[2-[2-[2-[2-[2-[2-(2-octylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetic 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]+	617.38954	243.4
[M+Na]+	639.37148	246.2
[M-H]-	615.37498	232.4
[M+NH4]+	634.41608	247.1
[M+K]+	655.34542	241.4
[M+H-H2O]+	599.37952	245.5
[M+HCOO]-	661.38046	256.6
[M+CH3COO]-	675.39611	258.3
[M+Na-2H]-	637.35693	227.1
[M]+	616.38171	244.6
[M]-	616.38281	244.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

617.38954

243.4

[M+Na]+

639.37148

246.2

[M-H]-

615.37498

232.4

[M+NH4]+

634.41608

247.1

[M+K]+

655.34542

241.4

[M+H-H2O]+

599.37952

245.5

[M+HCOO]-

661.38046

256.6

[M+CH3COO]-

675.39611

258.3

[M+Na-2H]-

637.35693

227.1

[M]+

616.38171

244.6

[M]-

616.38281

244.6

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

3,6,9,12,15,18,21,24-octaoxahexacosanoic acid, 26-(octylphenoxy)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe