PubChemLite - Dtxsid601032711 (C32H49F15O4)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCC(=O)OCC(COCC(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O

InChI

InChI=1S/C32H49F15O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(49)51-22-24(48)21-50-23-26(33,34)27(35,36)28(37,38)29(39,40)30(41,42)31(43,44)32(45,46)47/h24,48H,2-23H2,1H3

InChIKey

VWWITQFHOXXCFJ-UHFFFAOYSA-N

Compound name

[2-hydroxy-3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)propyl] henicosanoate

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]+	783.34638	241.2
[M+Na]+	805.32832	242.9
[M-H]-	781.33182	242.5
[M+NH4]+	800.37292	251.1
[M+K]+	821.30226	257.2
[M+H-H2O]+	765.33636	229.8
[M+HCOO]-	827.33730	249.3
[M+CH3COO]-	841.35295	283.7
[M+Na-2H]-	803.31377	230.2
[M]+	782.33855	238.7
[M]-	782.33965	238.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

783.34638

241.2

[M+Na]+

805.32832

242.9

[M-H]-

781.33182

242.5

[M+NH4]+

800.37292

251.1

[M+K]+

821.30226

257.2

[M+H-H2O]+

765.33636

229.8

[M+HCOO]-

827.33730

249.3

[M+CH3COO]-

841.35295

283.7

[M+Na-2H]-

803.31377

230.2

[M]+

782.33855

238.7

[M]-

782.33965

238.7

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

Dtxsid601032711

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe