Ns00104108 (C18H3F33O2)

Structural Information

Molecular Formula

SMILES

C(C(=O)O)C(C(C(C(C(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)(F)F)(F)F)(F)F)(F)F

InChI

InChI=1S/C18H3F33O2/c19-3(20,1-2(52)53)4(21,22)5(23,24)6(25,26)7(27,28)8(29,30)9(31,32)10(33,34)11(35,36)12(37,38)13(39,40)14(41,42)15(43,44)16(45,46)17(47,48)18(49,50)51/h1H2,(H,52,53)

InChIKey

NGSDHVWJKGDJKK-UHFFFAOYSA-N

Compound name

3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,18-tritriacontafluorooctadecanoic acid

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]+	878.967906	224.5
[M+Na]+	900.949848	226.0
[M-H]-	876.953354	237.8
[M+NH4]+	895.994453	236.6
[M+K]+	916.923788	241.9
[M+H-H2O]+	860.957890	211.1
[M+HCOO]-	922.958831	237.5
[M+CH3COO]-	936.974481	272.7
[M+Na-2H]-	898.935296	227.1
[M]+	877.96008142	221.0
[M]-	877.96117858	221.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

878.967906

224.5

[M+Na]+

900.949848

226.0

[M-H]-

876.953354

237.8

[M+NH4]+

895.994453

236.6

[M+K]+

916.923788

241.9

[M+H-H2O]+

860.957890

211.1

[M+HCOO]-

922.958831

237.5

[M+CH3COO]-

936.974481

272.7

[M+Na-2H]-

898.935296

227.1

[M]+

877.96008142

221.0

[M]-

877.96117858

221.0

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

Ns00104108

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe