CID 138395943

65504-99-6

Structural Information

Molecular Formula
C24H41NO8S
SMILES
CCCCCCCCCCCCCC=CC=CC(=O)NCCOC(=O)CC(C(=O)O)S(=O)(=O)O
InChI
InChI=1S/C24H41NO8S/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/h14-17,21H,2-13,18-20H2,1H3,(H,25,26)(H,28,29)(H,30,31,32)
InChIKey
VGKZOLDRKMAJFM-UHFFFAOYSA-N
Compound name
4-[2-(octadeca-2,4-dienoylamino)ethoxy]-4-oxo-2-sulfobutanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

503.25528 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 504.26256 224.6
[M+Na]+ 526.24450 230.3
[M-H]- 502.24800 222.5
[M+NH4]+ 521.28910 229.3
[M+K]+ 542.21844 227.0
[M+H-H2O]+ 486.25254 222.7
[M+HCOO]- 548.25348 228.1
[M+CH3COO]- 562.26913 235.7
[M+Na-2H]- 524.22995 212.3
[M]+ 503.25473 223.2
[M]- 503.25583 223.2
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.