CID 138394389

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

Structural Information

Molecular Formula
C15H17F15N2O4S
SMILES
CN(C)CCCN(CCC(=O)O)S(=O)(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C15H17F15N2O4S/c1-31(2)5-3-6-32(7-4-8(33)34)37(35,36)15(29,30)13(24,25)11(20,21)9(16,17)10(18,19)12(22,23)14(26,27)28/h3-7H2,1-2H3,(H,33,34)
InChIKey
AFBMPICOPALERX-UHFFFAOYSA-N
Compound name
3-[3-(dimethylamino)propyl-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylsulfonyl)amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

606.06696 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 607.07424 159.1
[M+Na]+ 629.05618 159.4
[M+NH4]+ 624.10078 159.6
[M+K]+ 645.03012 159.7
[M-H]- 605.05968 159.0
[M+Na-2H]- 627.04163 158.7
[M]+ 606.06641 159.3
[M]- 606.06751 159.3
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.