CID 139594432

3,4-dihydroxy-n,n-dimethyl-n-(3-{[(perfluorohexyl)sulfonyl]amino}propyl)-1-butanaminium

Structural Information

Molecular Formula
C15H22F13N2O4S
SMILES
C[N+](C)(CCCNS(=O)(=O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)CCC(CO)O
InChI
InChI=1S/C15H22F13N2O4S/c1-30(2,7-4-9(32)8-31)6-3-5-29-35(33,34)15(27,28)13(22,23)11(18,19)10(16,17)12(20,21)14(24,25)26/h9,29,31-32H,3-8H2,1-2H3/q+1
InChIKey
BUSJBANWKBNRQW-UHFFFAOYSA-N
Compound name
3,4-dihydroxybutyl-dimethyl-[3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)propyl]azanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

573.10925 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 574.11653 202.2
[M+Na]+ 596.09847 205.1
[M-H]- 572.10197 211.1
[M+NH4]+ 591.14307 209.0
[M+K]+ 612.07241 211.1
[M+H-H2O]+ 556.10651 184.4
[M+HCOO]- 618.10745 217.8
[M+CH3COO]- 632.12310 241.9
[M+Na-2H]- 594.08392 195.1
[M]+ 573.10870 198.4
[M]- 573.10980 198.4
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.