CID 6437204

9-octadecenoic acid, 8-sulfo-, 1-butyl ester, sodium salt, (9z)-

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 207.8
[M+Na]+ 441.26452 208.2
[M-H]- 417.26802 203.9
[M+NH4]+ 436.30912 212.5
[M+K]+ 457.23846 203.4
[M+H-H2O]+ 401.27256 200.4
[M+HCOO]- 463.27350 221.2
[M+CH3COO]- 477.28915 223.0
[M+Na-2H]- 439.24997 202.4
[M]+ 418.27475 217.6
[M]- 418.27585 217.6
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.