CID 20836120

Schembl717341

Structural Information

Molecular Formula

C₂₀H₄₂O₅S

SMILES

CCCCCCCCCCCCCCCCCCOCCOS(=O)(=O)O

InChI

InChI=1S/C20H42O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-19-20-25-26(21,22)23/h2-20H2,1H3,(H,21,22,23)

InChIKey

MCDQYEUDJIBGFS-UHFFFAOYSA-N

Compound name

2-octadecoxyethyl hydrogen sulfate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 291
Patents: 394.2753 Da
Monoisotopic Mass: 7.8
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]+	395.282576	200.5
[M+Na]+	417.264518	201.6
[M-H]-	393.268024	196.7
[M+NH4]+	412.309123	211.6
[M+K]+	433.238458	197.4
[M+H-H2O]+	377.272560	193.0
[M+HCOO]-	439.273501	212.9
[M+CH3COO]-	453.289151	218.6
[M+Na-2H]-	415.249966	198.2
[M]+	394.27475142	212.4
[M]-	394.27584858	212.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe