CID 162396622

Dtxsid501032499

Structural Information

Molecular Formula
C20H26F17N2O3S
SMILES
CC[N+](CC)(CCCNS(=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)C1CCOCC1
InChI
InChI=1S/C20H26F17N2O3S/c1-3-39(4-2,12-6-10-42-11-7-12)9-5-8-38-43(40,41)20(36,37)18(31,32)16(27,28)14(23,24)13(21,22)15(25,26)17(29,30)19(33,34)35/h12,38H,3-11H2,1-2H3/q+1
InChIKey
QTKXQKBQRCXATH-UHFFFAOYSA-N
Compound name
diethyl-[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)propyl]-(oxan-4-yl)azanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

697.1393 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 698.14658 222.2
[M+Na]+ 720.12852 228.3
[M-H]- 696.13202 233.9
[M+NH4]+ 715.17312 233.7
[M+K]+ 736.10246 236.1
[M+H-H2O]+ 680.13656 206.9
[M+HCOO]- 742.13750 248.7
[M+CH3COO]- 756.15315 263.2
[M+Na-2H]- 718.11397 217.0
[M]+ 697.13875 221.2
[M]- 697.13985 221.2
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.