CID 164885321

Dtxsid501034338

Structural Information

Molecular Formula
C22H27F17N2O6S
SMILES
C(CCCN(CCC(=O)O)CCC(=O)O)CCNS(=O)(=O)CCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C22H27F17N2O6S/c23-15(24,16(25,26)17(27,28)18(29,30)19(31,32)20(33,34)21(35,36)22(37,38)39)7-12-48(46,47)40-8-3-1-2-4-9-41(10-5-13(42)43)11-6-14(44)45/h40H,1-12H2,(H,42,43)(H,44,45)
InChIKey
CTNNEUZPXMQQTR-UHFFFAOYSA-N
Compound name
3-[2-carboxyethyl-[6-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfonylamino)hexyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

770.13184 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 771.13912 156.3
[M+Na]+ 793.12106 156.4
[M+NH4]+ 788.16566 156.5
[M+K]+ 809.09500 156.5
[M-H]- 769.12456 156.2
[M+Na-2H]- 791.10651 156.1
[M]+ 770.13129 156.4
[M]- 770.13239 156.4
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.