CID 162396513

Dtxsid301033491

Structural Information

Molecular Formula
C20H26F17N2O4S
SMILES
CCCN(CCC[N+](CC)(CC)CC(=O)O)S(=O)(=O)C(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/C20H25F17N2O4S/c1-4-8-38(9-7-10-39(5-2,6-3)11-12(40)41)44(42,43)20(36,37)18(31,32)16(27,28)14(23,24)13(21,22)15(25,26)17(29,30)19(33,34)35/h4-11H2,1-3H3/p+1
InChIKey
HTHGAMVIQJCHRH-UHFFFAOYSA-O
Compound name
carboxymethyl-diethyl-[3-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl(propyl)amino]propyl]azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

713.13416 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 714.14144 231.5
[M+Na]+ 736.12338 235.3
[M-H]- 712.12688 244.9
[M+NH4]+ 731.16798 245.5
[M+K]+ 752.09732 246.3
[M+H-H2O]+ 696.13142 214.2
[M+HCOO]- 758.13236 246.4
[M+CH3COO]- 772.14801 266.1
[M+Na-2H]- 734.10883 225.5
[M]+ 713.13361 230.0
[M]- 713.13471 230.0
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.