CID 6454572

Einecs 264-079-5

Structural Information

Molecular Formula
C18H8F31O5P
SMILES
C(C(COP(=O)(O)O)O)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/C18H8F31O5P/c19-4(20,1-3(50)2-54-55(51,52)53)6(22,23)8(26,27)10(30,31)12(34,35)14(38,39)16(42,43)15(40,41)13(36,37)11(32,33)9(28,29)7(24,25)5(21,17(44,45)46)18(47,48)49/h3,50H,1-2H2,(H2,51,52,53)
InChIKey
PPWMMKOULSCBKB-UHFFFAOYSA-N
Compound name
[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,17,17,17-octacosafluoro-2-hydroxy-16-(trifluoromethyl)heptadecyl] dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

923.9614 Da
Monoisotopic Mass

8.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 924.96868 240.3
[M+Na]+ 946.95062 239.4
[M-H]- 922.95412 254.5
[M+NH4]+ 941.99522 251.7
[M+K]+ 962.92456 255.1
[M+H-H2O]+ 906.95866 221.1
[M+HCOO]- 968.95960 251.6
[M+CH3COO]- 982.97525 274.5
[M+Na-2H]- 944.93607 238.3
[M]+ 923.96085 237.3
[M]- 923.96195 237.3
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.