CID 138396343

Dtxsid50895589

Structural Information

Molecular Formula
C28H14F42I2
SMILES
C(CCC(CC(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)I)CC(CC(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)I
InChI
InChI=1S/C28H14F42I2/c29-9(30,11(33,34)13(37,38)15(41,42)17(45,46)19(49,50)21(53,54)23(57,58)25(61,62)27(65,66)67)5-7(71)3-1-2-4-8(72)6-10(31,32)12(35,36)14(39,40)16(43,44)18(47,48)20(51,52)22(55,56)24(59,60)26(63,64)28(68,69)70/h7-8H,1-6H2
InChIKey
MOHPJJQBMZLKSR-UHFFFAOYSA-N
Compound name
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,19,19,20,20,21,21,22,22,23,23,24,24,25,25,26,26,27,27,28,28,28-dotetracontafluoro-12,17-diiodooctacosane
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1401.8514 Da
Monoisotopic Mass

19.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1402.858676 316.4
[M+Na]+ 1424.840618 317.2
[M-H]- 1400.844124 325.9
[M+NH4]+ 1419.885223 325.0
[M+K]+ 1440.814558 329.1
[M+H-H2O]+ 1384.848660 307.7
[M+HCOO]- 1446.849601 322.3
[M+CH3COO]- 1460.865251 277.6
[M+Na-2H]- 1422.826066 316.2
[M]+ 1401.85085142 309.3
[M]- 1401.85194858 309.3
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.