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]+ 1799.0650 354.5
[M+Na]+ 1821.0469 354.4
[M-H]- 1797.0504 362.6
[M+NH4]+ 1816.0915 360.6
[M+K]+ 1837.0209 363.8
[M+H-H2O]+ 1781.0550 347.6
[M+HCOO]- 1843.0559 357.4
[M+CH3COO]- 1857.0716 276.1
[M+Na-2H]- 1819.0324 352.6
[M]+ 1798.0572 344.9
[M]- 1798.0582 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.