CID 20813379

Ns00095029

Structural Information

Molecular Formula

C₁₉H₄₀O₅S

SMILES

CCCCCCCCCCCCCCCCCOCCOS(=O)(=O)O

InChI

InChI=1S/C19H40O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23-18-19-24-25(20,21)22/h2-19H2,1H3,(H,20,21,22)

InChIKey

ZETQBDTZPUHUBM-UHFFFAOYSA-N

Compound name

2-heptadecoxyethyl hydrogen sulfate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 380.25964 Da
Monoisotopic Mass: 7.3
XlogP (predicted)

Profile

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]+	381.266916	196.3
[M+Na]+	403.248858	197.9
[M-H]-	379.252364	192.7
[M+NH4]+	398.293463	208.0
[M+K]+	419.222798	193.9
[M+H-H2O]+	363.256900	189.0
[M+HCOO]-	425.257841	209.0
[M+CH3COO]-	439.273491	215.6
[M+Na-2H]-	401.234306	194.4
[M]+	380.25909142	207.9
[M]-	380.26018858	207.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe