Hydroxy-6:2/8:2 dipap (C18H9F30O5P)

Structural Information

Molecular Formula

SMILES

C(COP(=O)(O)OCC(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O)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

InChI

InChI=1S/C18H9F30O5P/c19-5(20,7(23,24)9(27,28)11(31,32)12(33,34)14(37,38)16(41,42)18(46,47)48)1-2-52-54(50,51)53-3-4(49)6(21,22)8(25,26)10(29,30)13(35,36)15(39,40)17(43,44)45/h4,49H,1-3H2,(H,50,51)

InChIKey

TVWJSBMPGCPQEB-UHFFFAOYSA-N

Compound name

3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl (3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2-hydroxyoctyl) hydrogen 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]+	906.978076	237.5
[M+Na]+	928.960018	237.2
[M-H]-	904.963524	251.2
[M+NH4]+	924.004623	249.9
[M+K]+	944.933958	252.7
[M+H-H2O]+	888.968060	218.8
[M+HCOO]-	950.969001	249.8
[M+CH3COO]-	964.984651	275.7
[M+Na-2H]-	926.945466	235.2
[M]+	905.97025142	234.8
[M]-	905.97134858	234.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

906.978076

237.5

[M+Na]+

928.960018

237.2

[M-H]-

904.963524

251.2

[M+NH4]+

924.004623

249.9

[M+K]+

944.933958

252.7

[M+H-H2O]+

888.968060

218.8

[M+HCOO]-

950.969001

249.8

[M+CH3COO]-

964.984651

275.7

[M+Na-2H]-

926.945466

235.2

[M]+

905.97025142

234.8

[M]-

905.97134858

234.8

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

Hydroxy-6:2/8:2 dipap

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe