PubChemLite - Miproxifene phosphate (C29H36NO5P)

Structural Information

Molecular Formula

SMILES

CC/C(=C(/C1=CC=C(C=C1)OCCN(C)C)\C2=CC=C(C=C2)OP(=O)(O)O)/C3=CC=C(C=C3)C(C)C

InChI

InChI=1S/C29H36NO5P/c1-6-28(23-9-7-22(8-10-23)21(2)3)29(25-13-17-27(18-14-25)35-36(31,32)33)24-11-15-26(16-12-24)34-20-19-30(4)5/h7-18,21H,6,19-20H2,1-5H3,(H2,31,32,33)/b29-28+

InChIKey

QZUHFMXJZOUZFI-ZQHSETAFSA-N

Compound name

[4-[(E)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-(4-propan-2-ylphenyl)but-1-enyl]phenyl] dihydrogen 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]+	510.24040	227.6
[M+Na]+	532.22234	227.9
[M-H]-	508.22584	233.3
[M+NH4]+	527.26694	232.2
[M+K]+	548.19628	225.4
[M+H-H2O]+	492.23038	214.6
[M+HCOO]-	554.23132	247.9
[M+CH3COO]-	568.24697	247.4
[M+Na-2H]-	530.20779	220.9
[M]+	509.23257	230.8
[M]-	509.23367	230.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

510.24040

227.6

[M+Na]+

532.22234

227.9

[M-H]-

508.22584

233.3

[M+NH4]+

527.26694

232.2

[M+K]+

548.19628

225.4

[M+H-H2O]+

492.23038

214.6

[M+HCOO]-

554.23132

247.9

[M+CH3COO]-

568.24697

247.4

[M+Na-2H]-

530.20779

220.9

[M]+

509.23257

230.8

[M]-

509.23367

230.8

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

Miproxifene phosphate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe