CID 138396315

Dtxsid20895450

Structural Information

Molecular Formula
C28H40F17I
SMILES
CCCCCCCCCCCCCCCCCCC(CC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)I
InChI
InChI=1S/C28H40F17I/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(46)19-21(29,30)22(31,32)23(33,34)24(35,36)25(37,38)26(39,40)27(41,42)28(43,44)45/h20H,2-19H2,1H3
InChIKey
DNSUCKWMGCYBEZ-UHFFFAOYSA-N
Compound name
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-10-iodooctacosane
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

826.1903 Da
Monoisotopic Mass

17.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 827.19758 259.8
[M+Na]+ 849.17952 263.4
[M-H]- 825.18302 260.1
[M+NH4]+ 844.22412 268.4
[M+K]+ 865.15346 277.2
[M+H-H2O]+ 809.18756 248.0
[M+HCOO]- 871.18850 271.0
[M+CH3COO]- 885.20415 279.3
[M+Na-2H]- 847.16497 250.1
[M]+ 826.18975 255.4
[M]- 826.19085 255.4
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.