Dtxsid50895428 (C27H33F23)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCC(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

InChI

InChI=1S/C27H33F23/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(28,29)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)50/h2-16H2,1H3

InChIKey

MOUKMEQUQYGSIA-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-tricosafluoroheptacosane

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]+	795.228776	229.9
[M+Na]+	817.210718	232.2
[M-H]-	793.214224	234.8
[M+NH4]+	812.255323	240.0
[M+K]+	833.184658	248.8
[M+H-H2O]+	777.218760	215.6
[M+HCOO]-	839.219701	244.7
[M+CH3COO]-	853.235351	281.0
[M+Na-2H]-	815.196166	225.2
[M]+	794.22095142	227.8
[M]-	794.22204858	227.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

795.228776

229.9

[M+Na]+

817.210718

232.2

[M-H]-

793.214224

234.8

[M+NH4]+

812.255323

240.0

[M+K]+

833.184658

248.8

[M+H-H2O]+

777.218760

215.6

[M+HCOO]-

839.219701

244.7

[M+CH3COO]-

853.235351

281.0

[M+Na-2H]-

815.196166

225.2

[M]+

794.22095142

227.8

[M]-

794.22204858

227.8

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

Dtxsid50895428

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe