Trioxifene (C30H31NO3)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)C2=C(C3=CC=CC=C3CC2)C(=O)C4=CC=C(C=C4)OCCN5CCCC5

InChI

InChI=1S/C30H31NO3/c1-33-25-13-8-23(9-14-25)28-17-12-22-6-2-3-7-27(22)29(28)30(32)24-10-15-26(16-11-24)34-21-20-31-18-4-5-19-31/h2-3,6-11,13-16H,4-5,12,17-21H2,1H3

InChIKey

IHGLINDYFMDHJG-UHFFFAOYSA-N

Compound name

[2-(4-methoxyphenyl)-3,4-dihydronaphthalen-1-yl]-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone

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]+	454.237676	214.0
[M+Na]+	476.219618	216.9
[M-H]-	452.223124	224.5
[M+NH4]+	471.264223	222.4
[M+K]+	492.193558	210.3
[M+H-H2O]+	436.227660	201.6
[M+HCOO]-	498.228601	229.4
[M+CH3COO]-	512.244251	220.9
[M+Na-2H]-	474.205066	210.8
[M]+	453.22985142	212.6
[M]-	453.23094858	212.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

454.237676

214.0

[M+Na]+

476.219618

216.9

[M-H]-

452.223124

224.5

[M+NH4]+

471.264223

222.4

[M+K]+

492.193558

210.3

[M+H-H2O]+

436.227660

201.6

[M+HCOO]-

498.228601

229.4

[M+CH3COO]-

512.244251

220.9

[M+Na-2H]-

474.205066

210.8

[M]+

453.22985142

212.6

[M]-

453.23094858

212.6

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

Trioxifene

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe