94200-44-9 (C19H8F33O5P)

Structural Information

Molecular Formula

SMILES

C(C(COP(=O)(O)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/C19H8F33O5P/c20-4(21,1-3(53)2-57-58(54,55)56)5(22,23)6(24,25)7(26,27)8(28,29)9(30,31)10(32,33)11(34,35)12(36,37)13(38,39)14(40,41)15(42,43)16(44,45)17(46,47)18(48,49)19(50,51)52/h3,53H,1-2H2,(H2,54,55,56)

InChIKey

AGKXMXVIKUJGIA-UHFFFAOYSA-N

Compound name

(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-tritriacontafluoro-2-hydroxynonadecyl) dihydrogen phosphate

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]+	974.965526	248.7
[M+Na]+	996.947468	247.6
[M-H]-	972.950974	262.9
[M+NH4]+	991.992073	259.9
[M+K]+	1012.921408	263.5
[M+H-H2O]+	956.955510	230.2
[M+HCOO]-	1018.956451	259.3
[M+CH3COO]-	1032.972101	276.6
[M+Na-2H]-	994.932916	247.2
[M]+	973.95770142	245.3
[M]-	973.95879858	245.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

974.965526

248.7

[M+Na]+

996.947468

247.6

[M-H]-

972.950974

262.9

[M+NH4]+

991.992073

259.9

[M+K]+

1012.921408

263.5

[M+H-H2O]+

956.955510

230.2

[M+HCOO]-

1018.956451

259.3

[M+CH3COO]-

1032.972101

276.6

[M+Na-2H]-

994.932916

247.2

[M]+

973.95770142

245.3

[M]-

973.95879858

245.3

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

94200-44-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe