PubChemLite - 93923-72-9 (C31H56O12S)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCC1=CC=C(C=C1)OCCOCCOCCOCCOCCOCCOCCOCCOS(=O)(=O)O

InChI

InChI=1S/C31H56O12S/c1-2-3-4-5-6-7-8-9-30-10-12-31(13-11-30)42-28-26-40-24-22-38-20-18-36-16-14-35-15-17-37-19-21-39-23-25-41-27-29-43-44(32,33)34/h10-13H,2-9,14-29H2,1H3,(H,32,33,34)

InChIKey

AJMIMOSFEVIRIA-UHFFFAOYSA-N

Compound name

2-[2-[2-[2-[2-[2-[2-[2-(4-nonylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl hydrogen sulfate

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]+	653.35652	250.0
[M+Na]+	675.33846	250.1
[M-H]-	651.34196	238.1
[M+NH4]+	670.38306	253.4
[M+K]+	691.31240	246.6
[M+H-H2O]+	635.34650	249.4
[M+HCOO]-	697.34744	265.6
[M+CH3COO]-	711.36309	259.9
[M+Na-2H]-	673.32391	231.9
[M]+	652.34869	253.8
[M]-	652.34979	253.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

653.35652

250.0

[M+Na]+

675.33846

250.1

[M-H]-

651.34196

238.1

[M+NH4]+

670.38306

253.4

[M+K]+

691.31240

246.6

[M+H-H2O]+

635.34650

249.4

[M+HCOO]-

697.34744

265.6

[M+CH3COO]-

711.36309

259.9

[M+Na-2H]-

673.32391

231.9

[M]+

652.34869

253.8

[M]-

652.34979

253.8

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

93923-72-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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