CID 11468993

1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,18,18,19,19,20,20,21,21,22,22,23,23,24,24,25,25,26,26,27,27,27-dotetracontafluoro-12,16-diiodoheptacosane

Structural Information

Molecular Formula
C27H12F42I2
SMILES
C(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)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/C27H12F42I2/c28-8(29,10(32,33)12(36,37)14(40,41)16(44,45)18(48,49)20(52,53)22(56,57)24(60,61)26(64,65)66)4-6(70)2-1-3-7(71)5-9(30,31)11(34,35)13(38,39)15(42,43)17(46,47)19(50,51)21(54,55)23(58,59)25(62,63)27(67,68)69/h6-7H,1-5H2
InChIKey
KPVZOQDUNQYHOB-UHFFFAOYSA-N
Compound name
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,18,18,19,19,20,20,21,21,22,22,23,23,24,24,25,25,26,26,27,27,27-dotetracontafluoro-12,16-diiodoheptacosane
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1387.8358 Da
Monoisotopic Mass

18.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1388.843076 314.8
[M+Na]+ 1410.825018 315.6
[M-H]- 1386.828524 324.3
[M+NH4]+ 1405.869623 323.3
[M+K]+ 1426.798958 327.4
[M+H-H2O]+ 1370.833060 306.0
[M+HCOO]- 1432.834001 320.8
[M+CH3COO]- 1446.849651 277.0
[M+Na-2H]- 1408.810466 314.7
[M]+ 1387.83525142 307.6
[M]- 1387.83634858 307.6
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.