CID 138396249

109669-84-3

Structural Information

Molecular Formula
C19H24F17N2O12S3
SMILES
C(CNS(=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)C[N+](CC(CS(=O)(=O)O)O)(CC(CS(=O)(=O)O)O)CC(=O)O
InChI
InChI=1S/C19H23F17N2O12S3/c20-12(21,14(24,25)16(28,29)18(32,33)34)13(22,23)15(26,27)17(30,31)19(35,36)53(49,50)37-2-1-3-38(6-11(41)42,4-9(39)7-51(43,44)45)5-10(40)8-52(46,47)48/h9-10,37,39-40H,1-8H2,(H2-,41,42,43,44,45,46,47,48)/p+1
InChIKey
WPZMGBBXNMQYST-UHFFFAOYSA-O
Compound name
carboxymethyl-[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)propyl]-bis(2-hydroxy-3-sulfopropyl)azanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

891.022 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 892.02928 234.2
[M+Na]+ 914.01122 228.9
[M-H]- 890.01472 249.2
[M+NH4]+ 909.05582 244.9
[M+K]+ 929.98516 242.4
[M+H-H2O]+ 874.01926 212.9
[M+HCOO]- 936.02020 239.7
[M+CH3COO]- 950.03585 267.3
[M+Na-2H]- 911.99667 226.0
[M]+ 891.02145 238.1
[M]- 891.02255 238.1
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.