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]+	763.258436	287.5
[M+Na]+	785.240378	288.6
[M-H]-	761.243884	301.8
[M+NH4]+	780.284983	281.6
[M+K]+	801.214318	288.6
[M+H-H2O]+	745.248420	264.4
[M+HCOO]-	807.249361	310.4
[M+CH3COO]-	821.265011	292.8
[M+Na-2H]-	783.225826	278.1
[M]+	762.25061142	294.6
[M]-	762.25170858	294.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

763.258436

287.5

[M+Na]+

785.240378

288.6

[M-H]-

761.243884

301.8

[M+NH4]+

780.284983

281.6

[M+K]+

801.214318

288.6

[M+H-H2O]+

745.248420

264.4

[M+HCOO]-

807.249361

310.4

[M+CH3COO]-

821.265011

292.8

[M+Na-2H]-

783.225826

278.1

[M]+

762.25061142

294.6

[M]-

762.25170858

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

Patent stripe