PubChemLite - Dtxsid50895387 (C28H37F21)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCC(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

InChI

InChI=1S/C28H37F21/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(29,30)20(31,32)21(33,34)22(35,36)23(37,38)24(39,40)25(41,42)26(43,44)27(45,46)28(47,48)49/h2-18H2,1H3

InChIKey

JSUQGUZCSAZOTF-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-henicosafluorooctacosane

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]+	773.26328	230.5
[M+Na]+	795.24522	233.0
[M-H]-	771.24872	233.5
[M+NH4]+	790.28982	239.9
[M+K]+	811.21916	249.1
[M+H-H2O]+	755.25326	216.6
[M+HCOO]-	817.25420	245.2
[M+CH3COO]-	831.26985	280.8
[M+Na-2H]-	793.23067	224.4
[M]+	772.25545	228.4
[M]-	772.25655	228.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

773.26328

230.5

[M+Na]+

795.24522

233.0

[M-H]-

771.24872

233.5

[M+NH4]+

790.28982

239.9

[M+K]+

811.21916

249.1

[M+H-H2O]+

755.25326

216.6

[M+HCOO]-

817.25420

245.2

[M+CH3COO]-

831.26985

280.8

[M+Na-2H]-

793.23067

224.4

[M]+

772.25545

228.4

[M]-

772.25655

228.4

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

Dtxsid50895387

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe