94200-42-7 (C15H8F25O5P)

Structural Information

Molecular Formula

SMILES

C(C(COP(=O)(O)O)O)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

InChI

InChI=1S/C15H8F25O5P/c16-4(17,1-3(41)2-45-46(42,43)44)5(18,19)6(20,21)7(22,23)8(24,25)9(26,27)10(28,29)11(30,31)12(32,33)13(34,35)14(36,37)15(38,39)40/h3,41H,1-2H2,(H2,42,43,44)

InChIKey

CTRZOOKWLBIDKA-UHFFFAOYSA-N

Compound name

(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,15-pentacosafluoro-2-hydroxypentadecyl) 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]+	774.978276	214.3
[M+Na]+	796.960218	214.0
[M-H]-	772.963724	227.4
[M+NH4]+	792.004823	225.3
[M+K]+	812.934158	228.1
[M+H-H2O]+	756.968260	193.8
[M+HCOO]-	818.969201	227.6
[M+CH3COO]-	832.984851	265.3
[M+Na-2H]-	794.945666	210.7
[M]+	773.97045142	211.7
[M]-	773.97154858	211.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

774.978276

214.3

[M+Na]+

796.960218

214.0

[M-H]-

772.963724

227.4

[M+NH4]+

792.004823

225.3

[M+K]+

812.934158

228.1

[M+H-H2O]+

756.968260

193.8

[M+HCOO]-

818.969201

227.6

[M+CH3COO]-

832.984851

265.3

[M+Na-2H]-

794.945666

210.7

[M]+

773.97045142

211.7

[M]-

773.97154858

211.7

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

94200-42-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe