57677-99-3 (C28H9F50O4P)

Structural Information

Molecular Formula

SMILES

C(COP(=O)(O)OCCC(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)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/C28H9F50O4P/c29-5(30,7(33,34)9(37,38)11(41,42)13(45,46)15(49,50)17(53,54)19(57,58)21(61,62)23(65,66)25(69,70)27(73,74)75)1-3-81-83(79,80)82-4-2-6(31,32)8(35,36)10(39,40)12(43,44)14(47,48)16(51,52)18(55,56)20(59,60)22(63,64)24(67,68)26(71,72)28(76,77)78/h1-4H2,(H,79,80)

InChIKey

BRIQAVTVXOWEGR-UHFFFAOYSA-N

Compound name

bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-pentacosafluorotetradecyl) 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]+	1390.951276	315.5
[M+Na]+	1412.933218	315.2
[M-H]-	1388.936724	327.2
[M+NH4]+	1407.977823	323.1
[M+K]+	1428.907158	325.7
[M+H-H2O]+	1372.941260	305.9
[M+HCOO]-	1434.942201	321.9
[M+CH3COO]-	1448.957851	273.7
[M+Na-2H]-	1410.918666	316.3
[M]+	1389.94345142	304.2
[M]-	1389.94454858	304.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1390.951276

315.5

[M+Na]+

1412.933218

315.2

[M-H]-

1388.936724

327.2

[M+NH4]+

1407.977823

323.1

[M+K]+

1428.907158

325.7

[M+H-H2O]+

1372.941260

305.9

[M+HCOO]-

1434.942201

321.9

[M+CH3COO]-

1448.957851

273.7

[M+Na-2H]-

1410.918666

316.3

[M]+

1389.94345142

304.2

[M]-

1389.94454858

304.2

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

57677-99-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe