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]+ 1821.9524 384.5
[M+Na]+ 1843.9343 384.8
[M-H]- 1819.9378 394.5
[M+NH4]+ 1838.9789 390.5
[M+K]+ 1859.9083 390.6
[M+H-H2O]+ 1803.9424 377.1
[M+HCOO]- 1865.9433 385.4
[M+CH3COO]- 1879.9590 271.3
[M+Na-2H]- 1841.9198 380.3
[M]+ 1820.9446 371.1
[M]- 1820.9456 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