CID 21151267

Dtxsid40883819

Structural Information

Molecular Formula
C36H27F51N3O10PS3
SMILES
CCN(CCOP(=O)(OCCN(CC)S(=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)OCCN(CC)S(=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)S(=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
InChI
InChI=1S/C36H27F51N3O10PS3/c1-4-88(102(92,93)34(82,83)28(67,68)22(55,56)16(43,44)13(37,38)19(49,50)25(61,62)31(73,74)75)7-10-98-101(91,99-11-8-89(5-2)103(94,95)35(84,85)29(69,70)23(57,58)17(45,46)14(39,40)20(51,52)26(63,64)32(76,77)78)100-12-9-90(6-3)104(96,97)36(86,87)30(71,72)24(59,60)18(47,48)15(41,42)21(53,54)27(65,66)33(79,80)81/h4-12H2,1-3H3
InChIKey
IIDCKPVDJNZQHD-UHFFFAOYSA-N
Compound name
tris[2-[ethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino]ethyl] phosphate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

1756.9781 Da
Monoisotopic Mass

16.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1757.985376 369.0
[M+Na]+ 1779.967318 368.5
[M-H]- 1755.970824 380.9
[M+NH4]+ 1775.011923 376.5
[M+K]+ 1795.941258 376.9
[M+H-H2O]+ 1739.975360 361.0
[M+HCOO]- 1801.976301 371.1
[M+CH3COO]- 1815.991951 273.9
[M+Na-2H]- 1777.952766 366.1
[M]+ 1756.97755142 360.2
[M]- 1756.97864858 360.2
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.