Dtxsid60895439 (C27H31F25)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(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/C27H31F25/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(28,29)17(30,31)18(32,33)19(34,35)20(36,37)21(38,39)22(40,41)23(42,43)24(44,45)25(46,47)26(48,49)27(50,51)52/h2-15H2,1H3

InChIKey

COFYVQNPCJQXFJ-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-pentacosafluoroheptacosane

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]+	831.209916	232.7
[M+Na]+	853.191858	234.6
[M-H]-	829.195364	239.0
[M+NH4]+	848.236463	243.4
[M+K]+	869.165798	251.9
[M+H-H2O]+	813.199900	218.1
[M+HCOO]-	875.200841	247.3
[M+CH3COO]-	889.216491	282.7
[M+Na-2H]-	851.177306	229.0
[M]+	830.20209142	230.6
[M]-	830.20318858	230.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

831.209916

232.7

[M+Na]+

853.191858

234.6

[M-H]-

829.195364

239.0

[M+NH4]+

848.236463

243.4

[M+K]+

869.165798

251.9

[M+H-H2O]+

813.199900

218.1

[M+HCOO]-

875.200841

247.3

[M+CH3COO]-

889.216491

282.7

[M+Na-2H]-

851.177306

229.0

[M]+

830.20209142

230.6

[M]-

830.20318858

230.6

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

Dtxsid60895439

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe