PubChemLite - 13385-20-1 (C43H42O8P2)

Structural Information

Molecular Formula

SMILES

CC1=CC=CC=C1OP(=O)(OC2=CC=C(C=C2)C(C)(C)C3=CC=C(C=C3)OP(=O)(OC4=CC=CC=C4C)OC5=CC=CC=C5C)OC6=CC=CC=C6C

InChI

InChI=1S/C43H42O8P2/c1-31-15-7-11-19-39(31)48-52(44,49-40-20-12-8-16-32(40)2)46-37-27-23-35(24-28-37)43(5,6)36-25-29-38(30-26-36)47-53(45,50-41-21-13-9-17-33(41)3)51-42-22-14-10-18-34(42)4/h7-30H,1-6H3

InChIKey

BXYCHPONLSDFMX-UHFFFAOYSA-N

Compound name

[4-[2-[4-bis(2-methylphenoxy)phosphoryloxyphenyl]propan-2-yl]phenyl] bis(2-methylphenyl) 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]+	749.24278	280.4
[M+Na]+	771.22472	279.2
[M-H]-	747.22822	293.6
[M+NH4]+	766.26932	274.2
[M+K]+	787.19866	279.2
[M+H-H2O]+	731.23276	257.8
[M+HCOO]-	793.23370	302.2
[M+CH3COO]-	807.24935	285.2
[M+Na-2H]-	769.21017	275.9
[M]+	748.23495	284.8
[M]-	748.23605	284.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

749.24278

280.4

[M+Na]+

771.22472

279.2

[M-H]-

747.22822

293.6

[M+NH4]+

766.26932

274.2

[M+K]+

787.19866

279.2

[M+H-H2O]+

731.23276

257.8

[M+HCOO]-

793.23370

302.2

[M+CH3COO]-

807.24935

285.2

[M+Na-2H]-

769.21017

275.9

[M]+

748.23495

284.8

[M]-

748.23605

284.8

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

13385-20-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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