CID 93372

Dtxsid20889879

Structural Information

Molecular Formula
C24H43NO9S
SMILES
CCCCCCC(CC=CCCCCCCCC(=O)NCCOC(=O)CC(C(=O)O)S(=O)(=O)O)O
InChI
InChI=1S/C24H43NO9S/c1-2-3-4-11-14-20(26)15-12-9-7-5-6-8-10-13-16-22(27)25-17-18-34-23(28)19-21(24(29)30)35(31,32)33/h9,12,20-21,26H,2-8,10-11,13-19H2,1H3,(H,25,27)(H,29,30)(H,31,32,33)
InChIKey
LXPYJMSGVMOMOS-UHFFFAOYSA-N
Compound name
4-[2-(12-hydroxyoctadec-9-enoylamino)ethoxy]-4-oxo-2-sulfobutanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

0
Patents

521.26587 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 522.27315 227.4
[M+Na]+ 544.25509 231.4
[M-H]- 520.25859 226.0
[M+NH4]+ 539.29969 231.6
[M+K]+ 560.22903 229.1
[M+H-H2O]+ 504.26313 224.9
[M+HCOO]- 566.26407 225.9
[M+CH3COO]- 580.27972 237.9
[M+Na-2H]- 542.24054 214.1
[M]+ 521.26532 225.3
[M]- 521.26642 225.3
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.