94200-43-8 (C17H8F29O5P)

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(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/C17H8F29O5P/c18-4(19,1-3(47)2-51-52(48,49)50)5(20,21)6(22,23)7(24,25)8(26,27)9(28,29)10(30,31)11(32,33)12(34,35)13(36,37)14(38,39)15(40,41)16(42,43)17(44,45)46/h3,47H,1-2H2,(H2,48,49,50)

InChIKey

OPYLRJAHXRPJLM-UHFFFAOYSA-N

Compound name

(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,17-nonacosafluoro-2-hydroxyheptadecyl) 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]+	874.971876	231.7
[M+Na]+	896.953818	230.9
[M-H]-	872.957324	245.6
[M+NH4]+	891.998423	243.1
[M+K]+	912.927758	246.3
[M+H-H2O]+	856.961860	211.9
[M+HCOO]-	918.962801	243.6
[M+CH3COO]-	932.978451	272.4
[M+Na-2H]-	894.939266	229.1
[M]+	873.96405142	229.0
[M]-	873.96514858	229.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

874.971876

231.7

[M+Na]+

896.953818

230.9

[M-H]-

872.957324

245.6

[M+NH4]+

891.998423

243.1

[M+K]+

912.927758

246.3

[M+H-H2O]+

856.961860

211.9

[M+HCOO]-

918.962801

243.6

[M+CH3COO]-

932.978451

272.4

[M+Na-2H]-

894.939266

229.1

[M]+

873.96405142

229.0

[M]-

873.96514858

229.0

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

94200-43-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe