CID 6912886

Dtxsid701015461

Structural Information

Molecular Formula
C26H47NO9S
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)NCCOCCOC(=O)C(CC(=O)O)S(=O)(=O)O
InChI
InChI=1S/C26H47NO9S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(28)27-18-19-35-20-21-36-26(31)23(22-25(29)30)37(32,33)34/h9-10,23H,2-8,11-22H2,1H3,(H,27,28)(H,29,30)(H,32,33,34)/b10-9-
InChIKey
KRDWEPGKSTVSDB-KTKRTIGZSA-N
Compound name
4-[2-[2-[[(Z)-octadec-9-enoyl]amino]ethoxy]ethoxy]-4-oxo-3-sulfobutanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

623
Patents

549.2972 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 550.30448 236.8
[M+Na]+ 572.28642 241.1
[M-H]- 548.28992 233.8
[M+NH4]+ 567.33102 241.8
[M+K]+ 588.26036 238.9
[M+H-H2O]+ 532.29446 234.7
[M+HCOO]- 594.29540 238.6
[M+CH3COO]- 608.31105 244.7
[M+Na-2H]- 570.27187 222.7
[M]+ 549.29665 235.9
[M]- 549.29775 235.9
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.