Bisphenol a bis(diphenyl phosphate) (C39H34O8P2)

Structural Information

Molecular Formula

SMILES

CC(C)(C1=CC=C(C=C1)OP(=O)(OC2=CC=CC=C2)OC3=CC=CC=C3)C4=CC=C(C=C4)OP(=O)(OC5=CC=CC=C5)OC6=CC=CC=C6

InChI

InChI=1S/C39H34O8P2/c1-39(2,31-23-27-37(28-24-31)46-48(40,42-33-15-7-3-8-16-33)43-34-17-9-4-10-18-34)32-25-29-38(30-26-32)47-49(41,44-35-19-11-5-12-20-35)45-36-21-13-6-14-22-36/h3-30H,1-2H3

InChIKey

BQPNUOYXSVUVMY-UHFFFAOYSA-N

Compound name

[4-[2-(4-diphenoxyphosphoryloxyphenyl)propan-2-yl]phenyl] diphenyl 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]+	693.18018	261.2
[M+Na]+	715.16212	258.8
[M-H]-	691.16562	273.7
[M+NH4]+	710.20672	256.2
[M+K]+	731.13606	258.3
[M+H-H2O]+	675.17016	239.4
[M+HCOO]-	737.17110	284.4
[M+CH3COO]-	751.18675	269.8
[M+Na-2H]-	713.14757	260.8
[M]+	692.17235	262.7
[M]-	692.17345	262.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

693.18018

261.2

[M+Na]+

715.16212

258.8

[M-H]-

691.16562

273.7

[M+NH4]+

710.20672

256.2

[M+K]+

731.13606

258.3

[M+H-H2O]+

675.17016

239.4

[M+HCOO]-

737.17110

284.4

[M+CH3COO]-

751.18675

269.8

[M+Na-2H]-

713.14757

260.8

[M]+

692.17235

262.7

[M]-

692.17345

262.7

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

Bisphenol a bis(diphenyl phosphate)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe