PubChemLite - Tamoxifene citrate (C32H31NO8)

Structural Information

Molecular Formula

SMILES

CN(C)CCOC1=CC=C(C=C1)/C(=C(\C2=CC=CC=C2)/C34COC(=O)CC(CC(=O)O3)(C(=O)O4)O)/C5=CC=CC=C5

InChI

InChI=1S/C32H31NO8/c1-33(2)17-18-38-25-15-13-23(14-16-25)28(22-9-5-3-6-10-22)29(24-11-7-4-8-12-24)32-21-39-26(34)19-31(37,30(36)41-32)20-27(35)40-32/h3-16,37H,17-21H2,1-2H3/b29-28+

InChIKey

QHZBFDUXVAGJRB-ZQHSETAFSA-N

Compound name

1-[(E)-2-[4-[2-(dimethylamino)ethoxy]phenyl]-1,2-diphenylethenyl]-6-hydroxy-3,9,10-trioxabicyclo[4.3.2]undecane-4,8,11-trione

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]+	558.21224	209.1
[M+Na]+	580.19418	211.2
[M-H]-	556.19768	214.1
[M+NH4]+	575.23878	210.8
[M+K]+	596.16812	213.8
[M+H-H2O]+	540.20222	203.3
[M+HCOO]-	602.20316	212.5
[M+CH3COO]-	616.21881	209.7
[M+Na-2H]-	578.17963	205.8
[M]+	557.20441	208.7
[M]-	557.20551	208.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

558.21224

209.1

[M+Na]+

580.19418

211.2

[M-H]-

556.19768

214.1

[M+NH4]+

575.23878

210.8

[M+K]+

596.16812

213.8

[M+H-H2O]+

540.20222

203.3

[M+HCOO]-

602.20316

212.5

[M+CH3COO]-

616.21881

209.7

[M+Na-2H]-

578.17963

205.8

[M]+

557.20441

208.7

[M]-

557.20551

208.7

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

Tamoxifene citrate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe