CID 75210778

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-pentacosafluorooctacos-13-ene

Structural Information

Molecular Formula
C28H31F25
SMILES
CCCCCCCCCCCCCCC=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
InChI
InChI=1S/C28H31F25/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(29,30)18(31,32)19(33,34)20(35,36)21(37,38)22(39,40)23(41,42)24(43,44)25(45,46)26(47,48)27(49,50)28(51,52)53/h15-16H,2-14H2,1H3
InChIKey
LBVDHZOJOFOXJM-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-pentacosafluorooctacos-13-ene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

842.20264 Da
Monoisotopic Mass

16.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 843.20992 235.1
[M+Na]+ 865.19186 237.4
[M-H]- 841.19536 241.8
[M+NH4]+ 860.23646 246.0
[M+K]+ 881.16580 254.6
[M+H-H2O]+ 825.19990 220.5
[M+HCOO]- 887.20084 250.0
[M+CH3COO]- 901.21649 283.4
[M+Na-2H]- 863.17731 231.4
[M]+ 842.20209 232.9
[M]- 842.20319 232.9
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.