CID 101647077

Einecs 285-345-7

Structural Information

Molecular Formula
C24H45NO8S
SMILES
CCCCCCCCCCCCCCCCCC(=O)NCCOC(=O)C(CC(=O)O)S(=O)(=O)O
InChI
InChI=1S/C24H45NO8S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(26)25-18-19-33-24(29)21(20-23(27)28)34(30,31)32/h21H,2-20H2,1H3,(H,25,26)(H,27,28)(H,30,31,32)
InChIKey
AGANICXDXYDKTL-UHFFFAOYSA-N
Compound name
4-[2-(octadecanoylamino)ethoxy]-4-oxo-3-sulfobutanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

507.2866 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 508.29388 228.3
[M+Na]+ 530.27582 232.8
[M-H]- 506.27932 224.6
[M+NH4]+ 525.32042 232.3
[M+K]+ 546.24976 230.5
[M+H-H2O]+ 490.28386 226.3
[M+HCOO]- 552.28480 230.1
[M+CH3COO]- 566.30045 238.4
[M+Na-2H]- 528.26127 215.0
[M]+ 507.28605 227.3
[M]- 507.28715 227.3
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.