PubChemLite - Eicosanoic acid, 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-nonatriacontafluoro- (C20HF39O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20HF39O2/c21-2(22,1(60)61)3(23,24)4(25,26)5(27,28)6(29,30)7(31,32)8(33,34)9(35,36)10(37,38)11(39,40)12(41,42)13(43,44)14(45,46)15(47,48)16(49,50)17(51,52)18(53,54)19(55,56)20(57,58)59/h(H,60,61)

InChIKey

VLLYHFSAJNIONB-UHFFFAOYSA-N

Compound name

2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-nonatriacontafluoroicosanoic 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]+	1014.9426	246.8
[M+Na]+	1036.9246	247.7
[M-H]-	1012.9281	260.2
[M+NH4]+	1031.9692	257.9
[M+K]+	1052.8985	262.8
[M+H-H2O]+	996.93262	235.0
[M+HCOO]-	1058.9336	257.7
[M+CH3COO]-	1072.9492	275.0
[M+Na-2H]-	1034.9100	250.5
[M]+	1013.9348	240.9
[M]-	1013.9359	240.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1014.9426

246.8

[M+Na]+

1036.9246

247.7

[M-H]-

1012.9281

260.2

[M+NH4]+

1031.9692

257.9

[M+K]+

1052.8985

262.8

[M+H-H2O]+

996.93262

235.0

[M+HCOO]-

1058.9336

257.7

[M+CH3COO]-

1072.9492

275.0

[M+Na-2H]-

1034.9100

250.5

[M]+

1013.9348

240.9

[M]-

1013.9359

240.9

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

Eicosanoic acid, 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-nonatriacontafluoro-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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