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
2
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 219.6
[M+Na]+ 793.12106 222.7
[M-H]- 769.12456 232.2
[M+NH4]+ 788.16566 232.3
[M+K]+ 809.09500 235.0
[M+H-H2O]+ 753.12910 205.9
[M+HCOO]- 815.13004 226.8
[M+CH3COO]- 829.14569 276.3
[M+Na-2H]- 791.10651 213.3
[M]+ 770.13129 217.1
[M]- 770.13239 217.1
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.