CID 139595462

C13-alkyl-12-ethoxy-sulfate

Structural Information

Molecular Formula
C37H76O16S
SMILES
CCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOS(=O)(=O)O
InChI
InChI=1S/C37H76O16S/c1-2-3-4-5-6-7-8-9-10-11-12-13-41-14-15-42-16-17-43-18-19-44-20-21-45-22-23-46-24-25-47-26-27-48-28-29-49-30-31-50-32-33-51-34-35-52-36-37-53-54(38,39)40/h2-37H2,1H3,(H,38,39,40)
InChIKey
ISRDUHOCGAQXDD-UHFFFAOYSA-N
Compound name
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-tridecoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

808.4854 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 809.49268 308.6
[M+Na]+ 831.47462 302.8
[M-H]- 807.47812 294.9
[M+NH4]+ 826.51922 314.0
[M+K]+ 847.44856 304.9
[M+H-H2O]+ 791.48266 305.7
[M+HCOO]- 853.48360 314.8
[M+CH3COO]- 867.49925 283.6
[M+Na-2H]- 829.46007 283.2
[M]+ 808.48485 315.1
[M]- 808.48595 315.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.