PubChemLite - 27122-73-2 (C42H42N3O6P3)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)OP2(=NP(=NP(=N2)(OC3=CC=C(C=C3)C)OC4=CC=C(C=C4)C)(OC5=CC=C(C=C5)C)OC6=CC=C(C=C6)C)OC7=CC=C(C=C7)C

InChI

InChI=1S/C42H42N3O6P3/c1-31-7-19-37(20-8-31)46-52(47-38-21-9-32(2)10-22-38)43-53(48-39-23-11-33(3)12-24-39,49-40-25-13-34(4)14-26-40)45-54(44-52,50-41-27-15-35(5)16-28-41)51-42-29-17-36(6)18-30-42/h7-30H,1-6H3

InChIKey

QELCMYKEJZINGE-UHFFFAOYSA-N

Compound name

2,2,4,4,6,6-hexakis(4-methylphenoxy)-1,3,5-triaza-2lambda5,4lambda5,6lambda5-triphosphacyclohexa-1,3,5-triene

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]+	778.23592	277.6
[M+Na]+	800.21786	296.8
[M+NH4]+	795.26246	284.8
[M+K]+	816.19180	281.3
[M-H]-	776.22136	290.0
[M+Na-2H]-	798.20331	295.2
[M]+	777.22809	284.6
[M]-	777.22919	284.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

778.23592

277.6

[M+Na]+

800.21786

296.8

[M+NH4]+

795.26246

284.8

[M+K]+

816.19180

281.3

[M-H]-

776.22136

290.0

[M+Na-2H]-

798.20331

295.2

[M]+

777.22809

284.6

[M]-

777.22919

284.6

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

27122-73-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe