CID 162396474

Dtxsid701032471

Structural Information

Molecular Formula
C32H19F50N2O8PS2
SMILES
CCN(CCOP(=O)(O)OCCN(CC)S(=O)(=O)C(C(C(C(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)(F)F)(F)F)(F)F)(F)F)S(=O)(=O)C(C(C(C(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)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C32H19F50N2O8PS2/c1-3-83(94(87,88)31(79,80)27(69,70)23(61,62)19(53,54)15(45,46)11(37,38)9(33,34)13(41,42)17(49,50)21(57,58)25(65,66)29(73,74)75)5-7-91-93(85,86)92-8-6-84(4-2)95(89,90)32(81,82)28(71,72)24(63,64)20(55,56)16(47,48)12(39,40)10(35,36)14(43,44)18(51,52)22(59,60)26(67,68)30(76,77)78/h3-8H2,1-2H3,(H,85,86)
InChIKey
ZWZBGTJNPRRCKC-UHFFFAOYSA-N
Compound name
bis[2-[ethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-pentacosafluorododecylsulfonyl)amino]ethyl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1603.9521 Da
Monoisotopic Mass

15.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1604.959376 350.5
[M+Na]+ 1626.941318 350.0
[M-H]- 1602.944824 362.9
[M+NH4]+ 1621.985923 358.3
[M+K]+ 1642.915258 359.4
[M+H-H2O]+ 1586.949360 341.5
[M+HCOO]- 1648.950301 354.0
[M+CH3COO]- 1662.965951 274.6
[M+Na-2H]- 1624.926766 348.7
[M]+ 1603.95155142 340.9
[M]- 1603.95264858 340.9
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.