PubChemLite - 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-pentacosafluorooctacosane (C28H33F25)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCC(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/C28H33F25/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(29,30)18(31,32)19(33,34)20(35,36)21(37,38)22(39,40)23(41,42)24(43,44)25(45,46)26(47,48)27(49,50)28(51,52)53/h2-16H2,1H3

InChIKey

CZCMNCOQMXNFTL-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-pentacosafluorooctacosane

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]+	845.22558	235.8
[M+Na]+	867.20752	237.6
[M-H]-	843.21102	241.9
[M+NH4]+	862.25212	246.5
[M+K]+	883.18146	255.2
[M+H-H2O]+	827.21556	221.2
[M+HCOO]-	889.21650	250.1
[M+CH3COO]-	903.23215	284.6
[M+Na-2H]-	865.19297	231.8
[M]+	844.21775	233.7
[M]-	844.21885	233.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

845.22558

235.8

[M+Na]+

867.20752

237.6

[M-H]-

843.21102

241.9

[M+NH4]+

862.25212

246.5

[M+K]+

883.18146

255.2

[M+H-H2O]+

827.21556

221.2

[M+HCOO]-

889.21650

250.1

[M+CH3COO]-

903.23215

284.6

[M+Na-2H]-

865.19297

231.8

[M]+

844.21775

233.7

[M]-

844.21885

233.7

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

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-pentacosafluorooctacosane

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe