PubChemLite - Opflca_ii n=15 (C17HF33O3)

Structural Information

Molecular Formula

SMILES

C(=O)(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(OC(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)O

InChI

InChI=1S/C17HF33O3/c18-2(19,1(51)52)3(20,21)4(22,23)5(24,25)6(26,27)7(28,29)8(30,31)9(32,33)10(34,35)11(36,37)12(38,39)13(40,41)14(42,43)15(44,45)16(46,47)53-17(48,49)50/h(H,51,52)

InChIKey

LJFRFDSGCOTYNZ-UHFFFAOYSA-N

Compound name

2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16-triacontafluoro-16-(trifluoromethoxy)hexadecanoic 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]+	880.94718	222.5
[M+Na]+	902.92912	223.8
[M-H]-	878.93262	236.3
[M+NH4]+	897.97372	235.0
[M+K]+	918.90306	239.6
[M+H-H2O]+	862.93716	209.3
[M+HCOO]-	924.93810	235.7
[M+CH3COO]-	938.95375	272.2
[M+Na-2H]-	900.91457	225.2
[M]+	879.93935	219.3
[M]-	879.94045	219.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

880.94718

222.5

[M+Na]+

902.92912

223.8

[M-H]-

878.93262

236.3

[M+NH4]+

897.97372

235.0

[M+K]+

918.90306

239.6

[M+H-H2O]+

862.93716

209.3

[M+HCOO]-

924.93810

235.7

[M+CH3COO]-

938.95375

272.2

[M+Na-2H]-

900.91457

225.2

[M]+

879.93935

219.3

[M]-

879.94045

219.3

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

Opflca_ii n=15

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe