PubChemLite - Bis[(perfluoro-7-methyloctyl)-2-hydroxypropyl] hydrogen phosphate (C24H13F38O6P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H13F38O6P/c25-7(26,11(31,32)15(39,40)19(47,48)17(43,44)13(35,36)9(29,21(51,52)53)22(54,55)56)1-5(63)3-67-69(65,66)68-4-6(64)2-8(27,28)12(33,34)16(41,42)20(49,50)18(45,46)14(37,38)10(30,23(57,58)59)24(60,61)62/h5-6,63-64H,1-4H2,(H,65,66)

InChIKey

WAMJRQKSJMEKEM-UHFFFAOYSA-N

Compound name

bis[4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-hexadecafluoro-2-hydroxy-10-(trifluoromethyl)undecyl] 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]+	1150.9916	280.5
[M+Na]+	1172.9735	279.2
[M-H]-	1148.9770	294.8
[M+NH4]+	1168.0181	291.6
[M+K]+	1188.9475	294.7
[M+H-H2O]+	1132.9816	264.4
[M+HCOO]-	1194.9825	287.8
[M+CH3COO]-	1208.9982	281.0
[M+Na-2H]-	1170.9590	279.0
[M]+	1149.9838	275.6
[M]-	1149.9848	275.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1150.9916

280.5

[M+Na]+

1172.9735

279.2

[M-H]-

1148.9770

294.8

[M+NH4]+

1168.0181

291.6

[M+K]+

1188.9475

294.7

[M+H-H2O]+

1132.9816

264.4

[M+HCOO]-

1194.9825

287.8

[M+CH3COO]-

1208.9982

281.0

[M+Na-2H]-

1170.9590

279.0

[M]+

1149.9838

275.6

[M]-

1149.9848

275.6

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

Bis[(perfluoro-7-methyloctyl)-2-hydroxypropyl] hydrogen phosphate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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