PubChemLite - Schembl8752085 (C28H39F17O2)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCC(=O)OCCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F

InChI

InChI=1S/C28H39F17O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(46)47-19-18-21(29,30)22(31,32)23(33,34)24(35,36)25(37,38)26(39,40)27(41,42)28(43,44)45/h2-19H2,1H3

InChIKey

VXEFJEZHABKUFT-UHFFFAOYSA-N

Compound name

3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl octadecanoate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	731.27518	227.6
[M+Na]+	753.25712	231.0
[M-H]-	729.26062	230.1
[M+NH4]+	748.30172	237.9
[M+K]+	769.23106	244.8
[M+H-H2O]+	713.26516	215.9
[M+HCOO]-	775.26610	240.9
[M+CH3COO]-	789.28175	276.7
[M+Na-2H]-	751.24257	219.9
[M]+	730.26735	225.7
[M]-	730.26845	225.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

731.27518

227.6

[M+Na]+

753.25712

231.0

[M-H]-

729.26062

230.1

[M+NH4]+

748.30172

237.9

[M+K]+

769.23106

244.8

[M+H-H2O]+

713.26516

215.9

[M+HCOO]-

775.26610

240.9

[M+CH3COO]-

789.28175

276.7

[M+Na-2H]-

751.24257

219.9

[M]+

730.26735

225.7

[M]-

730.26845

225.7

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Schembl8752085

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe