PubChemLite - Schembl3693240 (C27H26O8P2)

Structural Information

Molecular Formula

SMILES

CC(C)(C1=CC=C(C=C1)OP(=O)(O)OC2=CC=CC=C2)C3=CC=C(C=C3)OP(=O)(O)OC4=CC=CC=C4

InChI

InChI=1S/C27H26O8P2/c1-27(2,21-13-17-25(18-14-21)34-36(28,29)32-23-9-5-3-6-10-23)22-15-19-26(20-16-22)35-37(30,31)33-24-11-7-4-8-12-24/h3-20H,1-2H3,(H,28,29)(H,30,31)

InChIKey

RQGNUJPTSYLPEO-UHFFFAOYSA-N

Compound name

[4-[2-[4-[hydroxy(phenoxy)phosphoryl]oxyphenyl]propan-2-yl]phenyl] phenyl hydrogen 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]+	541.11758	226.5
[M+Na]+	563.09952	227.8
[M-H]-	539.10302	233.2
[M+NH4]+	558.14412	228.7
[M+K]+	579.07346	226.8
[M+H-H2O]+	523.10756	210.0
[M+HCOO]-	585.10850	251.2
[M+CH3COO]-	599.12415	241.0
[M+Na-2H]-	561.08497	228.1
[M]+	540.10975	229.4
[M]-	540.11085	229.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

541.11758

226.5

[M+Na]+

563.09952

227.8

[M-H]-

539.10302

233.2

[M+NH4]+

558.14412

228.7

[M+K]+

579.07346

226.8

[M+H-H2O]+

523.10756

210.0

[M+HCOO]-

585.10850

251.2

[M+CH3COO]-

599.12415

241.0

[M+Na-2H]-

561.08497

228.1

[M]+

540.10975

229.4

[M]-

540.11085

229.4

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

Schembl3693240

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe