CID 57356400

Ns00064545

Structural Information

Molecular Formula
C22H40O7S
SMILES
CCCCCCCCCCCCCCCCC=COC(=O)CC(C(=O)O)S(=O)(=O)O
InChI
InChI=1S/C22H40O7S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-29-21(23)19-20(22(24)25)30(26,27)28/h17-18,20H,2-16,19H2,1H3,(H,24,25)(H,26,27,28)
InChIKey
LDZRDPNLSIYFHH-UHFFFAOYSA-N
Compound name
4-octadec-1-enoxy-4-oxo-2-sulfobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

448.24948 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.256756 212.6
[M+Na]+ 471.238698 216.6
[M-H]- 447.242204 205.5
[M+NH4]+ 466.283303 215.4
[M+K]+ 487.212638 213.9
[M+H-H2O]+ 431.246740 203.9
[M+HCOO]- 493.247681 219.7
[M+CH3COO]- 507.263331 224.6
[M+Na-2H]- 469.224146 200.6
[M]+ 448.24893142 213.9
[M]- 448.25002858 213.9
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.