CID 57004715

Dtxsid00963429

Structural Information

Molecular Formula
C26H48N2O5S
SMILES
CCCCCC=CCC=CCCCCCCCC(=O)OCCN1CCN(CC1)CCS(=O)(=O)O
InChI
InChI=1S/C26H48N2O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)33-24-22-27-18-20-28(21-19-27)23-25-34(30,31)32/h6-7,9-10H,2-5,8,11-25H2,1H3,(H,30,31,32)
InChIKey
IINVBBDCUVNXOU-UHFFFAOYSA-N
Compound name
2-[4-(2-octadeca-9,12-dienoyloxyethyl)piperazin-1-yl]ethanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

500.3284 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 501.33568 226.1
[M+Na]+ 523.31762 224.4
[M-H]- 499.32112 221.5
[M+NH4]+ 518.36222 229.7
[M+K]+ 539.29156 217.9
[M+H-H2O]+ 483.32566 216.5
[M+HCOO]- 545.32660 231.0
[M+CH3COO]- 559.34225 235.8
[M+Na-2H]- 521.30307 219.9
[M]+ 500.32785 231.8
[M]- 500.32895 231.8
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

patents stripe