CID 109406

Butanedioic acid, sulfo-, mono[2-[[(9z)-1-oxo-9-octadecenyl]amino]ethyl] ester, disodium salt

Structural Information

Molecular Formula
C24H43NO8S
SMILES
CCCCCCCCC=CCCCCCCCC(=O)NCCOC(=O)CC(C(=O)O)S(=O)(=O)O
InChI
InChI=1S/C24H43NO8S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(26)25-18-19-33-23(27)20-21(24(28)29)34(30,31)32/h9-10,21H,2-8,11-20H2,1H3,(H,25,26)(H,28,29)(H,30,31,32)
InChIKey
JVGRSHCZTCRFAL-UHFFFAOYSA-N
Compound name
4-[2-(octadec-9-enoylamino)ethoxy]-4-oxo-2-sulfobutanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

505.27094 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 506.27822 226.8
[M+Na]+ 528.26016 234.3
[M+NH4]+ 523.30476 231.4
[M+K]+ 544.23410 228.9
[M-H]- 504.26366 224.4
[M+Na-2H]- 526.24561 232.3
[M]+ 505.27039 227.6
[M]- 505.27149 227.6
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.