CID 107012

Mono(n-(2-hydroxyethyl)-2-stearamidoethyl)sulfosuccinic acid ammonium sodium salt

Structural Information

Molecular Formula
C26H49NO9S
SMILES
CCCCCCCCCCCCCCCCCC(=O)N(CCO)CCOC(=O)CC(C(=O)O)S(=O)(=O)O
InChI
InChI=1S/C26H49NO9S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(29)27(18-20-28)19-21-36-25(30)22-23(26(31)32)37(33,34)35/h23,28H,2-22H2,1H3,(H,31,32)(H,33,34,35)
InChIKey
NXVNPZDELMXWBW-UHFFFAOYSA-N
Compound name
4-[2-[2-hydroxyethyl(octadecanoyl)amino]ethoxy]-4-oxo-2-sulfobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

551.3128 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 552.32008 238.4
[M+Na]+ 574.30202 242.5
[M-H]- 550.30552 236.0
[M+NH4]+ 569.34662 244.6
[M+K]+ 590.27596 241.4
[M+H-H2O]+ 534.31006 236.8
[M+HCOO]- 596.31100 236.9
[M+CH3COO]- 610.32665 246.8
[M+Na-2H]- 572.28747 224.4
[M]+ 551.31225 237.8
[M]- 551.31335 237.8
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.