CID 22833408

Schembl15710059

Structural Information

Molecular Formula
C18H36O7S
SMILES
CCCCCCCCCCCCOCCOCC(CC(=O)O)S(=O)(=O)O
InChI
InChI=1S/C18H36O7S/c1-2-3-4-5-6-7-8-9-10-11-12-24-13-14-25-16-17(15-18(19)20)26(21,22)23/h17H,2-16H2,1H3,(H,19,20)(H,21,22,23)
InChIKey
SJONNLHHAZIAIN-UHFFFAOYSA-N
Compound name
4-(2-dodecoxyethoxy)-3-sulfobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

41
Patents

396.21817 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.225446 196.4
[M+Na]+ 419.207388 197.0
[M-H]- 395.210894 191.4
[M+NH4]+ 414.251993 202.2
[M+K]+ 435.181328 194.1
[M+H-H2O]+ 379.215430 189.2
[M+HCOO]- 441.216371 211.0
[M+CH3COO]- 455.232021 215.0
[M+Na-2H]- 417.192836 192.9
[M]+ 396.21762142 206.5
[M]- 396.21871858 206.5
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.