PubChemLite - Octoxynol-11 (C36H66O12)

Structural Information

Molecular Formula

SMILES

CC(C)(C)CC(C)(C)C1=CC=C(C=C1)OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO

InChI

InChI=1S/C36H66O12/c1-35(2,3)32-36(4,5)33-6-8-34(9-7-33)48-31-30-47-29-28-46-27-26-45-25-24-44-23-22-43-21-20-42-19-18-41-17-16-40-15-14-39-13-12-38-11-10-37/h6-9,37H,10-32H2,1-5H3

InChIKey

AIOCLJDAYKBSTO-UHFFFAOYSA-N

Compound name

2-[2-[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]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]+	691.46272	253.3
[M+Na]+	713.44466	253.4
[M-H]-	689.44816	244.4
[M+NH4]+	708.48926	258.7
[M+K]+	729.41860	252.8
[M+H-H2O]+	673.45270	251.0
[M+HCOO]-	735.45364	268.2
[M+CH3COO]-	749.46929	271.4
[M+Na-2H]-	711.43011	235.1
[M]+	690.45489	258.4
[M]-	690.45599	258.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

691.46272

253.3

[M+Na]+

713.44466

253.4

[M-H]-

689.44816

244.4

[M+NH4]+

708.48926

258.7

[M+K]+

729.41860

252.8

[M+H-H2O]+

673.45270

251.0

[M+HCOO]-

735.45364

268.2

[M+CH3COO]-

749.46929

271.4

[M+Na-2H]-

711.43011

235.1

[M]+

690.45489

258.4

[M]-

690.45599

258.4

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

Octoxynol-11

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe