CID 44145105

72121-72-3

Structural Information

Molecular Formula
C26H49NO9S
SMILES
CC(C)CCCCCCCCCCCCCCC(=O)N(CCO)CCOC(=O)CC(C(=O)O)S(=O)(=O)O
InChI
InChI=1S/C26H49NO9S/c1-22(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-24(29)27(17-19-28)18-20-36-25(30)21-23(26(31)32)37(33,34)35/h22-23,28H,3-21H2,1-2H3,(H,31,32)(H,33,34,35)
InChIKey
GXHDXMUXCCLNIZ-UHFFFAOYSA-N
Compound name
4-[2-[2-hydroxyethyl(16-methylheptadecanoyl)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

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 552.32008 238.0
[M+Na]+ 574.30202 242.5
[M-H]- 550.30552 237.0
[M+NH4]+ 569.34662 245.7
[M+K]+ 590.27596 242.0
[M+H-H2O]+ 534.31006 236.9
[M+HCOO]- 596.31100 234.1
[M+CH3COO]- 610.32665 247.6
[M+Na-2H]- 572.28747 224.6
[M]+ 551.31225 237.6
[M]- 551.31335 237.6
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.