CID 138396352

Dtxsid60895636

Structural Information

Molecular Formula
C46H42F50I2
SMILES
C(CCCCCCCCCC(CC(C(C(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)(F)F)(F)F)I)CCCCCCCCC(CC(C(C(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)(F)F)(F)F)I
InChI
InChI=1S/C46H42F50I2/c47-23(48,25(51,52)27(55,56)29(59,60)31(63,64)33(67,68)35(71,72)37(75,76)39(79,80)41(83,84)43(87,88)45(91,92)93)19-21(97)17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-22(98)20-24(49,50)26(53,54)28(57,58)30(61,62)32(65,66)34(69,70)36(73,74)38(77,78)40(81,82)42(85,86)44(89,90)46(94,95)96/h21-22H,1-20H2
InChIKey
UHNUYVNSKZRHTM-UHFFFAOYSA-N
Compound name
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,35,35,36,36,37,37,38,38,39,39,40,40,41,41,42,42,43,43,44,44,45,45,46,46,46-pentacontafluoro-14,33-diiodohexatetracontane
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1798.0577 Da
Monoisotopic Mass

29.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1799.064976 354.5
[M+Na]+ 1821.046918 354.4
[M-H]- 1797.050424 362.6
[M+NH4]+ 1816.091523 360.6
[M+K]+ 1837.020858 363.8
[M+H-H2O]+ 1781.054960 347.6
[M+HCOO]- 1843.055901 357.4
[M+CH3COO]- 1857.071551 276.1
[M+Na-2H]- 1819.032366 352.6
[M]+ 1798.05715142 344.9
[M]- 1798.05824858 344.9
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.