PubChemLite - Mb-07811 (C28H32ClO5P)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC(=C1CC2=CC(=C(C=C2)O)C(C)C)C)OC[P@@]3(=O)OCC[C@H](O3)C4=CC(=CC=C4)Cl

InChI

InChI=1S/C28H32ClO5P/c1-18(2)25-14-21(8-9-27(25)30)15-26-19(3)12-24(13-20(26)4)32-17-35(31)33-11-10-28(34-35)22-6-5-7-23(29)16-22/h5-9,12-14,16,18,28,30H,10-11,15,17H2,1-4H3/t28-,35+/m0/s1

InChIKey

LGGPZDRLTDGYSQ-JADSYQMUSA-N

Compound name

4-[[4-[[(2R,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl]methoxy]-2,6-dimethylphenyl]methyl]-2-propan-2-ylphenol

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]+	515.17488	223.7
[M+Na]+	537.15682	239.9
[M+NH4]+	532.20142	231.4
[M+K]+	553.13076	229.7
[M-H]-	513.16032	233.7
[M+Na-2H]-	535.14227	231.9
[M]+	514.16705	229.5
[M]-	514.16815	229.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

515.17488

223.7

[M+Na]+

537.15682

239.9

[M+NH4]+

532.20142

231.4

[M+K]+

553.13076

229.7

[M-H]-

513.16032

233.7

[M+Na-2H]-

535.14227

231.9

[M]+

514.16705

229.5

[M]-

514.16815

229.5

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

Mb-07811

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe