CID 6437204

68039-10-1

Structural Information

Molecular Formula
C22H42O5S
SMILES
CCCCCCCC/C=C/C(CCCCCCC(=O)OCCCC)S(=O)(=O)O
InChI
InChI=1S/C22H42O5S/c1-3-5-7-8-9-10-11-14-17-21(28(24,25)26)18-15-12-13-16-19-22(23)27-20-6-4-2/h14,17,21H,3-13,15-16,18-20H2,1-2H3,(H,24,25,26)/b17-14+
InChIKey
JEVMGOPKHFPOQP-SAPNQHFASA-N
Compound name
(E)-1-butoxy-1-oxooctadec-9-ene-8-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

418.2753 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.28258 207.4
[M+Na]+ 441.26452 211.1
[M+NH4]+ 436.30912 215.1
[M+K]+ 457.23846 212.7
[M-H]- 417.26802 202.2
[M+Na-2H]- 439.24997 203.7
[M]+ 418.27475 206.3
[M]- 418.27585 206.3
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.