94200-55-2 (C18H6F33O4P)

Structural Information

Molecular Formula

SMILES

C(COP(=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/C18H6F33O4P/c19-3(20,1-2-55-56(52,53)54)4(21,22)5(23,24)6(25,26)7(27,28)8(29,30)9(31,32)10(33,34)11(35,36)12(37,38)13(39,40)14(41,42)15(43,44)16(45,46)17(47,48)18(49,50)51/h1-2H2,(H2,52,53,54)

InChIKey

WCIJLILUIZUGMK-UHFFFAOYSA-N

Compound name

3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,18-tritriacontafluorooctadecyl 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]+	944.954976	241.2
[M+Na]+	966.936918	240.8
[M-H]-	942.940424	254.8
[M+NH4]+	961.981523	252.6
[M+K]+	982.910858	256.3
[M+H-H2O]+	926.944960	223.2
[M+HCOO]-	988.945901	254.3
[M+CH3COO]-	1002.961551	275.5
[M+Na-2H]-	964.922366	240.7
[M]+	943.94715142	238.0
[M]-	943.94824858	238.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

944.954976

241.2

[M+Na]+

966.936918

240.8

[M-H]-

942.940424

254.8

[M+NH4]+

961.981523

252.6

[M+K]+

982.910858

256.3

[M+H-H2O]+

926.944960

223.2

[M+HCOO]-

988.945901

254.3

[M+CH3COO]-

1002.961551

275.5

[M+Na-2H]-

964.922366

240.7

[M]+

943.94715142

238.0

[M]-

943.94824858

238.0

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

94200-55-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe