Dtxsid90895447 (C25H25F27)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCC(C(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)(F)F

InChI

InChI=1S/C25H25F27/c1-2-3-4-5-6-7-8-9-10-11-12-13(26,27)14(28,29)15(30,31)16(32,33)17(34,35)18(36,37)19(38,39)20(40,41)21(42,43)22(44,45)23(46,47)24(48,49)25(50,51)52/h2-12H2,1H3

InChIKey

MMAZMULOSQZKJE-UHFFFAOYSA-N

Compound name

1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13-heptacosafluoropentacosane

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]+	839.159776	229.5
[M+Na]+	861.141718	231.4
[M-H]-	837.145224	237.4
[M+NH4]+	856.186323	240.6
[M+K]+	877.115658	248.6
[M+H-H2O]+	821.149760	215.0
[M+HCOO]-	883.150701	244.3
[M+CH3COO]-	897.166351	280.5
[M+Na-2H]-	859.127166	227.6
[M]+	838.15195142	227.3
[M]-	838.15304858	227.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

839.159776

229.5

[M+Na]+

861.141718

231.4

[M-H]-

837.145224

237.4

[M+NH4]+

856.186323

240.6

[M+K]+

877.115658

248.6

[M+H-H2O]+

821.149760

215.0

[M+HCOO]-

883.150701

244.3

[M+CH3COO]-

897.166351

280.5

[M+Na-2H]-

859.127166

227.6

[M]+

838.15195142

227.3

[M]-

838.15304858

227.3

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

Dtxsid90895447

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe