CID 6454341

Einecs 263-402-7

Structural Information

Molecular Formula
C26H51NO7S
SMILES
CCCCN(CCCC)C(=O)CCCCCCCCC(CCCCCCCC(=O)O)OS(=O)(=O)O
InChI
InChI=1S/C26H51NO7S/c1-3-5-22-27(23-6-4-2)25(28)20-16-12-8-7-10-14-18-24(34-35(31,32)33)19-15-11-9-13-17-21-26(29)30/h24H,3-23H2,1-2H3,(H,29,30)(H,31,32,33)
InChIKey
LDBRFDXTZLPZJY-UHFFFAOYSA-N
Compound name
18-(dibutylamino)-18-oxo-9-sulfooxyoctadecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

521.3386 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 522.34588 236.2
[M+Na]+ 544.32782 241.4
[M-H]- 520.33132 230.8
[M+NH4]+ 539.37242 241.4
[M+K]+ 560.30176 240.3
[M+H-H2O]+ 504.33586 235.0
[M+HCOO]- 566.33680 238.1
[M+CH3COO]- 580.35245 245.6
[M+Na-2H]- 542.31327 222.7
[M]+ 521.33805 236.4
[M]- 521.33915 236.4
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.