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]+ 1402.8587 316.4
[M+Na]+ 1424.8406 317.2
[M-H]- 1400.8441 325.9
[M+NH4]+ 1419.8852 325.0
[M+K]+ 1440.8146 329.1
[M+H-H2O]+ 1384.8487 307.7
[M+HCOO]- 1446.8496 322.3
[M+CH3COO]- 1460.8653 277.6
[M+Na-2H]- 1422.8261 316.2
[M]+ 1401.8509 309.3
[M]- 1401.8519 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.