PubChemLite - Dtxsid101032730 (C41H69F13O4)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O

InChI

InChI=1S/C41H69F13O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-35(56)58-33-34(55)32-57-31-30-36(42,43)37(44,45)38(46,47)39(48,49)40(50,51)41(52,53)54/h34,55H,2-33H2,1H3

InChIKey

QMPLIUMSGDBOPZ-UHFFFAOYSA-N

Compound name

[2-hydroxy-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)propyl] triacontanoate

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]+	873.50612	269.6
[M+Na]+	895.48806	270.2
[M-H]-	871.49156	265.6
[M+NH4]+	890.53266	278.1
[M+K]+	911.46200	286.2
[M+H-H2O]+	855.49610	258.5
[M+HCOO]-	917.49704	274.1
[M+CH3COO]-	931.51269	301.7
[M+Na-2H]-	893.47351	254.1
[M]+	872.49829	267.1
[M]-	872.49939	267.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

873.50612

269.6

[M+Na]+

895.48806

270.2

[M-H]-

871.49156

265.6

[M+NH4]+

890.53266

278.1

[M+K]+

911.46200

286.2

[M+H-H2O]+

855.49610

258.5

[M+HCOO]-

917.49704

274.1

[M+CH3COO]-

931.51269

301.7

[M+Na-2H]-

893.47351

254.1

[M]+

872.49829

267.1

[M]-

872.49939

267.1

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

Dtxsid101032730

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe