CID 71752847

106554-16-9

Structural Information

Molecular Formula
C36H12F63O4P
SMILES
C(COP(=O)(OCCC(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)OCCC(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)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
InChI
InChI=1S/C36H12F63O4P/c37-7(38,10(43,44)13(49,50)16(55,56)19(61,62)22(67,68)25(73,74)28(79,80)31(85,86)34(91,92)93)1-4-101-104(100,102-5-2-8(39,40)11(45,46)14(51,52)17(57,58)20(63,64)23(69,70)26(75,76)29(81,82)32(87,88)35(94,95)96)103-6-3-9(41,42)12(47,48)15(53,54)18(59,60)21(65,66)24(71,72)27(77,78)30(83,84)33(89,90)36(97,98)99/h1-6H2
InChIKey
YBJWUCHKFPHEOV-UHFFFAOYSA-N
Compound name
tris(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl) phosphate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

3
Patents

1735.9468 Da
Monoisotopic Mass

22.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1736.9541 365.9
[M+Na]+ 1758.9360 365.9
[M-H]- 1734.9395 374.5
[M+NH4]+ 1753.9806 369.5
[M+K]+ 1774.9100 370.7
[M+H-H2O]+ 1718.9441 361.1
[M+HCOO]- 1780.9450 368.3
[M+CH3COO]- 1794.9607 264.0
[M+Na-2H]- 1756.9215 364.5
[M]+ 1735.9463 350.6
[M]- 1735.9473 350.6
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

patents stripe