Dtxsid50895448 (C29H35F25)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCC(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

InChI

InChI=1S/C29H35F25/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(30,31)19(32,33)20(34,35)21(36,37)22(38,39)23(40,41)24(42,43)25(44,45)26(46,47)27(48,49)28(50,51)29(52,53)54/h2-17H2,1H3

InChIKey

AIHVYRVVEYXPSZ-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-pentacosafluorononacosane

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]+	859.241226	238.9
[M+Na]+	881.223168	240.6
[M-H]-	857.226674	244.8
[M+NH4]+	876.267773	249.6
[M+K]+	897.197108	258.4
[M+H-H2O]+	841.231210	224.2
[M+HCOO]-	903.232151	253.0
[M+CH3COO]-	917.247801	286.4
[M+Na-2H]-	879.208616	234.6
[M]+	858.23340142	236.9
[M]-	858.23449858	236.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

859.241226

238.9

[M+Na]+

881.223168

240.6

[M-H]-

857.226674

244.8

[M+NH4]+

876.267773

249.6

[M+K]+

897.197108

258.4

[M+H-H2O]+

841.231210

224.2

[M+HCOO]-

903.232151

253.0

[M+CH3COO]-

917.247801

286.4

[M+Na-2H]-

879.208616

234.6

[M]+

858.23340142

236.9

[M]-

858.23449858

236.9

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

Dtxsid50895448

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe