CID 20055572

Dtxsid80880180

Structural Information

Molecular Formula
C24H20F24O4
SMILES
C[C@@]1(CC[C@H](C1(C)C)C(=O)OCC(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)OCC(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C24H20F24O4/c1-13(2)8(9(49)51-6-15(29,30)19(37,38)23(45,46)21(41,42)17(33,34)10(25)26)4-5-14(13,3)12(50)52-7-16(31,32)20(39,40)24(47,48)22(43,44)18(35,36)11(27)28/h8,10-11H,4-7H2,1-3H3/t8-,14+/m0/s1
InChIKey
VPEPXOMYWDUPOA-RMLUDKJBSA-N
Compound name
bis(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl) (1S,3R)-1,2,2-trimethylcyclopentane-1,3-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

828.09784 Da
Monoisotopic Mass

10.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 829.10512 235.5
[M+Na]+ 851.08706 241.3
[M-H]- 827.09056 249.1
[M+NH4]+ 846.13166 252.8
[M+K]+ 867.06100 255.2
[M+H-H2O]+ 811.09510 225.6
[M+HCOO]- 873.09604 246.1
[M+CH3COO]- 887.11169 278.6
[M+Na-2H]- 849.07251 232.7
[M]+ 828.09729 232.8
[M]- 828.09839 232.8
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.