CID 53792706

186406-48-4

Structural Information

Molecular Formula
C36H18F60N3O6P3
SMILES
C(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)OP1(=NP(=NP(=N1)(OCC(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)OCC(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(OCC(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)OCC(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)OCC(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C36H18F60N3O6P3/c37-7(38)19(61,62)31(85,86)25(73,74)13(49,50)1-100-106(101-2-14(51,52)26(75,76)32(87,88)20(63,64)8(39)40)97-107(102-3-15(53,54)27(77,78)33(89,90)21(65,66)9(41)42,103-4-16(55,56)28(79,80)34(91,92)22(67,68)10(43)44)99-108(98-106,104-5-17(57,58)29(81,82)35(93,94)23(69,70)11(45)46)105-6-18(59,60)30(83,84)36(95,96)24(71,72)12(47)48/h7-12H,1-6H2
InChIKey
FCYXYXSADZPFRJ-UHFFFAOYSA-N
Compound name
2,2,4,4,6,6-hexakis(2,2,3,3,4,4,5,5,6,6-decafluorohexoxy)-1,3,5-triaza-2lambda5,4lambda5,6lambda5-triphosphacyclohexa-1,3,5-triene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

1820.9451 Da
Monoisotopic Mass

22.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1821.952376 384.5
[M+Na]+ 1843.934318 384.8
[M-H]- 1819.937824 394.5
[M+NH4]+ 1838.978923 390.5
[M+K]+ 1859.908258 390.6
[M+H-H2O]+ 1803.942360 377.1
[M+HCOO]- 1865.943301 385.4
[M+CH3COO]- 1879.958951 271.3
[M+Na-2H]- 1841.919766 380.3
[M]+ 1820.94455142 371.1
[M]- 1820.94564858 371.1
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