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]+ 1604.9594 350.5
[M+Na]+ 1626.9413 350.0
[M-H]- 1602.9448 362.9
[M+NH4]+ 1621.9859 358.3
[M+K]+ 1642.9153 359.4
[M+H-H2O]+ 1586.9494 341.5
[M+HCOO]- 1648.9503 354.0
[M+CH3COO]- 1662.9660 274.6
[M+Na-2H]- 1624.9268 348.7
[M]+ 1603.9516 340.9
[M]- 1603.9526 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.