CID 138394391

N-[3-(dimethylamino)propyl]-n-[(heptadecafluorooctyl)sulfonyl]-beta-alanine

Structural Information

Molecular Formula
C16H17F17N2O4S
SMILES
CN(C)CCCN(CCC(=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/C16H17F17N2O4S/c1-34(2)5-3-6-35(7-4-8(36)37)40(38,39)16(32,33)14(27,28)12(23,24)10(19,20)9(17,18)11(21,22)13(25,26)15(29,30)31/h3-7H2,1-2H3,(H,36,37)
InChIKey
ZKEIYWCCEFPJMU-UHFFFAOYSA-N
Compound name
3-[3-(dimethylamino)propyl-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

656.0638 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 657.07108 155.8
[M+Na]+ 679.05302 155.9
[M+NH4]+ 674.09762 156.1
[M+K]+ 695.02696 156.1
[M-H]- 655.05652 155.8
[M+Na-2H]- 677.03847 155.6
[M]+ 656.06325 155.9
[M]- 656.06435 155.9
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.