PubChemLite - Bexirestrant (C29H26F3NO2)

Structural Information

Molecular Formula

SMILES

CC1=C([C@@H](OC2=C1C=CC(=C2)O)C3=CC=C(C=C3)/C=C/CN4CC(C4)CF)C5=CC(=CC(=C5)F)F

InChI

InChI=1S/C29H26F3NO2/c1-18-26-9-8-25(34)14-27(26)35-29(28(18)22-11-23(31)13-24(32)12-22)21-6-4-19(5-7-21)3-2-10-33-16-20(15-30)17-33/h2-9,11-14,20,29,34H,10,15-17H2,1H3/b3-2+/t29-/m0/s1

InChIKey

DVZLOPUYTKPWHJ-MPWQXXDYSA-N

Compound name

(2S)-3-(3,5-difluorophenyl)-2-[4-[(E)-3-[3-(fluoromethyl)azetidin-1-yl]prop-1-enyl]phenyl]-4-methyl-2H-chromen-7-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]+	478.19884	220.2
[M+Na]+	500.18078	227.6
[M-H]-	476.18428	226.9
[M+NH4]+	495.22538	219.6
[M+K]+	516.15472	222.5
[M+H-H2O]+	460.18882	200.3
[M+HCOO]-	522.18976	230.3
[M+CH3COO]-	536.20541	226.1
[M+Na-2H]-	498.16623	215.8
[M]+	477.19101	225.5
[M]-	477.19211	225.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

478.19884

220.2

[M+Na]+

500.18078

227.6

[M-H]-

476.18428

226.9

[M+NH4]+

495.22538

219.6

[M+K]+

516.15472

222.5

[M+H-H2O]+

460.18882

200.3

[M+HCOO]-

522.18976

230.3

[M+CH3COO]-

536.20541

226.1

[M+Na-2H]-

498.16623

215.8

[M]+

477.19101

225.5

[M]-

477.19211

225.5

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

Bexirestrant

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe