CID 139597766

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

Structural Information

Molecular Formula
C14H22F11N2O4S
SMILES
C[N+](C)(CCCNS(=O)(=O)C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)CCC(CO)O
InChI
InChI=1S/C14H22F11N2O4S/c1-27(2,7-4-9(29)8-28)6-3-5-26-32(30,31)14(24,25)12(19,20)10(15,16)11(17,18)13(21,22)23/h9,26,28-29H,3-8H2,1-2H3/q+1
InChIKey
WXVAPDQRFHNNTQ-UHFFFAOYSA-N
Compound name
3,4-dihydroxybutyl-dimethyl-[3-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonylamino)propyl]azanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

523.1125 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 524.11978 196.3
[M+Na]+ 546.10172 199.8
[M-H]- 522.10522 203.7
[M+NH4]+ 541.14632 201.8
[M+K]+ 562.07566 203.5
[M+H-H2O]+ 506.10976 179.6
[M+HCOO]- 568.11070 212.2
[M+CH3COO]- 582.12635 233.9
[M+Na-2H]- 544.08717 188.9
[M]+ 523.11195 192.5
[M]- 523.11305 192.5
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.