CID 86185063

3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl octadecanoate

Structural Information

Molecular Formula
C26H39F13O2
SMILES
CCCCCCCCCCCCCCCCCC(=O)OCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C26H39F13O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(40)41-19-18-21(27,28)22(29,30)23(31,32)24(33,34)25(35,36)26(37,38)39/h2-19H2,1H3
InChIKey
BEXFMHLTJQDOSA-UHFFFAOYSA-N
Compound name
3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl octadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

630.27423 Da
Monoisotopic Mass

13.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 631.28151 215.9
[M+Na]+ 653.26345 220.5
[M-H]- 629.26695 214.8
[M+NH4]+ 648.30805 224.0
[M+K]+ 669.23739 230.4
[M+H-H2O]+ 613.27149 206.8
[M+HCOO]- 675.27243 229.6
[M+CH3COO]- 689.28808 263.9
[M+Na-2H]- 651.24890 207.4
[M]+ 630.27368 213.8
[M]- 630.27478 213.8
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

patents stripe