CID 139596853

Perfluoroheptane sulfonamido betaine disulfonate

Structural Information

Molecular Formula
C18H26F15N2O8S3
SMILES
C[N+](C)(CCCN(CCCS(=O)(=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)CCCS(=O)(=O)O
InChI
InChI=1S/C18H25F15N2O8S3/c1-35(2,9-5-11-45(39,40)41)8-3-6-34(7-4-10-44(36,37)38)46(42,43)18(32,33)16(27,28)14(23,24)12(19,20)13(21,22)15(25,26)17(29,30)31/h3-11H2,1-2H3,(H-,36,37,38,39,40,41)/p+1
InChIKey
QXAJUGIKMOXNDF-UHFFFAOYSA-O
Compound name
dimethyl-[3-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylsulfonyl(3-sulfopropyl)amino]propyl]-(3-sulfopropyl)azanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

779.06116 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 780.06844 227.3
[M+Na]+ 802.05038 225.9
[M-H]- 778.05388 238.9
[M+NH4]+ 797.09498 239.9
[M+K]+ 818.02432 237.5
[M+H-H2O]+ 762.05842 208.6
[M+HCOO]- 824.05936 242.3
[M+CH3COO]- 838.07501 263.0
[M+Na-2H]- 800.03583 220.3
[M]+ 779.06061 231.9
[M]- 779.06171 231.9
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.