PubChemLite - 147263-99-8 (C44H44O8P2)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=CC=C1)C)OP(=O)(OC2=CC=C(C=C2)C3=CC=C(C=C3)OP(=O)(OC4=C(C=CC=C4C)C)OC5=C(C=CC=C5C)C)OC6=C(C=CC=C6C)C

InChI

InChI=1S/C44H44O8P2/c1-29-13-9-14-30(2)41(29)49-53(45,50-42-31(3)15-10-16-32(42)4)47-39-25-21-37(22-26-39)38-23-27-40(28-24-38)48-54(46,51-43-33(5)17-11-18-34(43)6)52-44-35(7)19-12-20-36(44)8/h9-28H,1-8H3

InChIKey

FFLNNRGRLMXJSR-UHFFFAOYSA-N

Compound name

[4-[4-bis(2,6-dimethylphenoxy)phosphoryloxyphenyl]phenyl] bis(2,6-dimethylphenyl) 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]+	763.25844	287.5
[M+Na]+	785.24038	288.6
[M-H]-	761.24388	301.8
[M+NH4]+	780.28498	281.6
[M+K]+	801.21432	288.6
[M+H-H2O]+	745.24842	264.4
[M+HCOO]-	807.24936	310.4
[M+CH3COO]-	821.26501	292.8
[M+Na-2H]-	783.22583	278.1
[M]+	762.25061	294.6
[M]-	762.25171	294.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

763.25844

287.5

[M+Na]+

785.24038

288.6

[M-H]-

761.24388

301.8

[M+NH4]+

780.28498

281.6

[M+K]+

801.21432

288.6

[M+H-H2O]+

745.24842

264.4

[M+HCOO]-

807.24936

310.4

[M+CH3COO]-

821.26501

292.8

[M+Na-2H]-

783.22583

278.1

[M]+

762.25061

294.6

[M]-

762.25171

294.6

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

147263-99-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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