PubChemLite - Imlunestrant (C29H24F4N2O3)

Structural Information

Molecular Formula

SMILES

C1C(CN1CCOC2=CC=C(C=C2)[C@@H]3C4=C5C=CC(=CC5=NC=C4C6=C(O3)C=C(C=C6)C(F)(F)F)O)CF

InChI

InChI=1S/C29H24F4N2O3/c30-13-17-15-35(16-17)9-10-37-21-5-1-18(2-6-21)28-27-23-8-4-20(36)12-25(23)34-14-24(27)22-7-3-19(29(31,32)33)11-26(22)38-28/h1-8,11-12,14,17,28,36H,9-10,13,15-16H2/t28-/m1/s1

InChIKey

UVBQMXOKKDCBJN-MUUNZHRXSA-N

Compound name

(5R)-5-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-8-(trifluoromethyl)-5H-chromeno[4,3-c]quinolin-2-ol

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]+	525.17958	225.4
[M+Na]+	547.16152	233.1
[M+NH4]+	542.20612	226.0
[M+K]+	563.13546	226.5
[M-H]-	523.16502	223.9
[M+Na-2H]-	545.14697	225.2
[M]+	524.17175	225.1
[M]-	524.17285	225.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

525.17958

225.4

[M+Na]+

547.16152

233.1

[M+NH4]+

542.20612

226.0

[M+K]+

563.13546

226.5

[M-H]-

523.16502

223.9

[M+Na-2H]-

545.14697

225.2

[M]+

524.17175

225.1

[M]-

524.17285

225.1

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

Imlunestrant

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe