CID 3022267

93776-29-5

Structural Information

Molecular Formula
C34H9F62O4P
SMILES
C(COP(=O)(O)OCCC(C(C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(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)F)(F)F)C(C(C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(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)F)(F)F
InChI
InChI=1S/C34H9F62O4P/c35-5(36,9(41,42)13(49,50)17(57,58)21(65,66)25(73,74)29(81,82)27(77,78)23(69,70)19(61,62)15(53,54)11(45,46)7(39,31(85,86)87)32(88,89)90)1-3-99-101(97,98)100-4-2-6(37,38)10(43,44)14(51,52)18(59,60)22(67,68)26(75,76)30(83,84)28(79,80)24(71,72)20(63,64)16(55,56)12(47,48)8(40,33(91,92)93)34(94,95)96/h1-4H2,(H,97,98)
InChIKey
VTOKHKRGJLAVHV-UHFFFAOYSA-N
Compound name
bis[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,16,16,16-octacosafluoro-15-(trifluoromethyl)hexadecyl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1689.9248 Da
Monoisotopic Mass

20.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1690.932076 362.7
[M+Na]+ 1712.914018 362.6
[M-H]- 1688.917524 371.5
[M+NH4]+ 1707.958623 366.4
[M+K]+ 1728.887958 367.6
[M+H-H2O]+ 1672.922060 357.6
[M+HCOO]- 1734.923001 365.2
[M+CH3COO]- 1748.938651 264.0
[M+Na-2H]- 1710.899466 361.5
[M]+ 1689.92425142 347.3
[M]- 1689.92534858 347.3
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.