CID 54520126

186406-49-5

Structural Information

Molecular Formula
C48H18F84N3O6P3
SMILES
C(C(C(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)OP1(=NP(=NP(=N1)(OCC(C(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)OCC(C(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(OCC(C(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)OCC(C(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)OCC(C(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C48H18F84N3O6P3/c49-7(50)19(73,74)31(97,98)43(121,122)37(109,110)25(85,86)13(61,62)1-136-142(137-2-14(63,64)26(87,88)38(111,112)44(123,124)32(99,100)20(75,76)8(51)52)133-143(138-3-15(65,66)27(89,90)39(113,114)45(125,126)33(101,102)21(77,78)9(53)54,139-4-16(67,68)28(91,92)40(115,116)46(127,128)34(103,104)22(79,80)10(55)56)135-144(134-142,140-5-17(69,70)29(93,94)41(117,118)47(129,130)35(105,106)23(81,82)11(57)58)141-6-18(71,72)30(95,96)42(119,120)48(131,132)36(107,108)24(83,84)12(59)60/h7-12H,1-6H2
InChIKey
YPEYJSNWEJMPBJ-UHFFFAOYSA-N
Compound name
2,2,4,4,6,6-hexakis(2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluorooctoxy)-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

2420.9067 Da
Monoisotopic Mass

30.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 2421.913976 398.4
[M+Na]+ 2443.895918 398.4
[M-H]- 2419.899424 402.4
[M+NH4]+ 2438.940523 399.0
[M+K]+ 2459.869858 398.8
[M+H-H2O]+ 2403.903960 396.6
[M+HCOO]- 2465.904901 397.8
[M+CH3COO]- 2479.920551 256.4
[M+Na-2H]- 2441.881366 394.8
[M]+ 2420.90615142 388.5
[M]- 2420.90724858 388.5
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